ISDA: 9R55

A1JDB
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JDB

IUPAC Name: MIPS-54859

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]n2c3nc(ncc13)Nc1ccc(N3CCNCC3)c(c1)COCc1ccnc-2c1

InChI: InChI=1S/C22H22N8O2/c31-21-17-11-25-22-26-16-1-2-18(29-7-5-23-6-8-29)15(10-16)13-32-12-14-3-4-24-19(9-14)30(28-21)20(17)27-22/h1-4,9-11,23H,5-8,12-13H2,(H,28,31)(H,25,26,27)

InChI Key: VDBXEPFLJQOKJL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H34 N8 O3

Molecular weight: 542.632

Hydrogen Bond Acceptor: 11

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H34N8O3/c1-5-8-36-27(38)22-16-30-28-31-21-6-7-23(35-11-9-34(4)10-12-35)20(15-21)18-40-17-19-13-24(29(2,3)39)32-25(14-19)37(36)26(22)33-28/h5-7,13-16,39H,1,8-12,17-18H2,2-4H3,(H,30,31,33)
InChIKey	InChI	1.06	KOGVUAKEEFCGAE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc3Nc4ncc5C(=O)N(CC=C)N(c6cc(COCc2c3)cc(n6)C(C)(C)O)c5n4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc3Nc4ncc5C(=O)N(CC=C)N(c6cc(COCc2c3)cc(n6)C(C)(C)O)c5n4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(c1cc2cc(n1)N3c4c(cnc(n4)Nc5ccc(c(c5)COC2)N6CCN(CC6)C)C(=O)N3CC=C)O
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(c1cc2cc(n1)N3c4c(cnc(n4)Nc5ccc(c(c5)COC2)N6CCN(CC6)C)C(=O)N3CC=C)O

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