ISDA: 9RS3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JI7

IUPAC Name: 4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-(4-phenylmethoxypyridin-2-yl)piperidin-4-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COc2ccnc(N3CCC(CNc4ccc(CN5CCCCC5)cc4)CC3)c2)cc1

InChI: InChI=1S/C30H38N4O/c1-3-7-27(8-4-1)24-35-29-13-16-31-30(21-29)34-19-14-25(15-20-34)22-32-28-11-9-26(10-12-28)23-33-17-5-2-6-18-33/h1,3-4,7-13,16,21,25,32H,2,5-6,14-15,17-20,22-24H2

InChI Key: OUFRRJUGJUBBJR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C32 H42 N4 O3

Molecular weight: 530.701

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 3

Rotatable Bonds: 13

Heavy Atoms: 39

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[[[4-[(4,4-dimethylpiperidin-1-yl)methyl]-2-oxidanyl-phenyl]amino]methyl]-1-(4-phenylmethoxypyridin-2-yl)piperidin-4-ol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C32H42N4O3/c1-31(2)11-16-35(17-12-31)22-26-8-9-28(29(37)20-26)34-24-32(38)13-18-36(19-14-32)30-21-27(10-15-33-30)39-23-25-6-4-3-5-7-25/h3-10,15,20-21,34,37-38H,11-14,16-19,22-24H2,1-2H3
InChIKey	InChI	1.06	GAHIZCZCARLBMT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(OCc5ccccc5)ccn4)c(O)c2
SMILES	CACTVS	3.385	CC1(C)CCN(CC1)Cc2ccc(NCC3(O)CCN(CC3)c4cc(OCc5ccccc5)ccn4)c(O)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ccn4)OCc5ccccc5)O)C
SMILES	OpenEye OEToolkits	2.0.7	CC1(CCN(CC1)Cc2ccc(c(c2)O)NCC3(CCN(CC3)c4cc(ccn4)OCc5ccccc5)O)C

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