ISDA: 9TN1

A1JWY
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWY

IUPAC Name: ~{N}-[3-[1-[[4-[5-[(2-methylpyridin-3-yl)methyl]-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(Cc4cccnc4)cc3-c3ccccc3)cc2)CC1

InChI: InChI=1S/C36H33N5O/c42-36-39-33-10-4-5-11-34(33)41(36)31-16-19-40(20-17-31)25-26-12-14-30(15-13-26)35-32(29-8-2-1-3-9-29)22-28(24-38-35)21-27-7-6-18-37-23-27/h1-15,18,22-24,31H,16-17,19-21,25H2,(H,39,42)

InChI Key: ZXVHJGUTGZBKOW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C40 H38 N6 O2

Molecular weight: 634.769

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 48

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-[1-[[4-[5-[(2-methylpyridin-3-yl)methyl]-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C40H38N6O2/c1-3-38(47)43-33-15-16-36-37(24-33)46(40(48)44-36)34-17-20-45(21-18-34)26-28-11-13-31(14-12-28)39-35(30-8-5-4-6-9-30)23-29(25-42-39)22-32-10-7-19-41-27(32)2/h3-16,19,23-25,34H,1,17-18,20-22,26H2,2H3,(H,43,47)(H,44,48)
InChIKey	InChI	1.06	AOBAUNYNDIPEOE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ncccc1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)C=C)cc56)cc3)c(c2)c7ccccc7
SMILES	CACTVS	3.385	Cc1ncccc1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)C=C)cc56)cc3)c(c2)c7ccccc7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cccn1)Cc2cc(c(nc2)c3ccc(cc3)CN4CCC(CC4)N5c6cc(ccc6NC5=O)NC(=O)C=C)c7ccccc7
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cccn1)Cc2cc(c(nc2)c3ccc(cc3)CN4CCC(CC4)N5c6cc(ccc6NC5=O)NC(=O)C=C)c7ccccc7

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