ISDA: 9Z0D

A1CZW
ZN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZW

IUPAC Name: N'-[3-(2-{[(7M)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCC(=O)N1CC2(COC2)C1)NNC(=O)CCc1cccnc1CN1CCC2(CCc3ccc(-c4ccncc4)cc3O2)CC1

InChI: InChI=1S/C36H42N6O5/c43-32(39-40-33(44)7-8-34(45)42-22-35(23-42)24-46-25-35)6-5-27-2-1-15-38-30(27)21-41-18-13-36(14-19-41)12-9-28-3-4-29(20-31(28)47-36)26-10-16-37-17-11-26/h1-4,10-11,15-17,20H,5-9,12-14,18-19,21-25H2,(H,39,43)(H,40,44)

InChI Key: GHVLUHKYPCQFHW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C38 H46 N6 O5

Molecular weight: 666.809

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 49

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N'-[3-(2-{[(7M)-8-methyl-7-(2-methylpyridin-4-yl)-3,4-dihydrospiro[[1]benzopyran-2,4'-piperidin]-1'-yl]methyl}pyridin-3-yl)propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxobutanehydrazide
OpenEye OEToolkits	3.1.0.0	~{N}'-[3-[2-[[8-methyl-7-(2-methylpyridin-4-yl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]methyl]pyridin-3-yl]propanoyl]-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)-4-oxidanylidene-butanehydrazide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(CCC(=O)NNC(=O)CCc1cccnc1CN1CCC2(CC1)CCc1ccc(c3ccnc(C)c3)c(C)c1O2)N1CC2(COC2)C1
InChI	InChI	1.06	InChI=1S/C38H46N6O5/c1-26-20-30(12-17-39-26)31-7-5-29-11-13-38(49-36(29)27(31)2)14-18-43(19-15-38)21-32-28(4-3-16-40-32)6-8-33(45)41-42-34(46)9-10-35(47)44-22-37(23-44)24-48-25-37/h3-5,7,12,16-17,20H,6,8-11,13-15,18-19,21-25H2,1-2H3,(H,41,45)(H,42,46)
InChIKey	InChI	1.06	FOXKCTVUOUVVFM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5ncccc5CCC(=O)NNC(=O)CCC(=O)N6CC7(COC7)C6)Oc3c2C
SMILES	CACTVS	3.385	Cc1cc(ccn1)c2ccc3CCC4(CCN(CC4)Cc5ncccc5CCC(=O)NNC(=O)CCC(=O)N6CC7(COC7)C6)Oc3c2C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5c(cccn5)CCC(=O)NNC(=O)CCC(=O)N6CC7(C6)COC7
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(ccn1)c2ccc3c(c2C)OC4(CC3)CCN(CC4)Cc5c(cccn5)CCC(=O)NNC(=O)CCC(=O)N6CC7(C6)COC7

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