ISDA: 9TMT

A1JWV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JWV

IUPAC Name: ~{N}-[3-[1-[[4-[5-[(3,5-dimethyl-1~{H}-pyrazol-4-yl)methyl]-3-phenyl-pyridin-2-yl]phenyl]methyl]piperidin-4-yl]-2-oxidanylidene-1~{H}-benzimidazol-5-yl]prop-2-enamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(Cc4cn[nH]c4)cc3-c3ccccc3)cc2)CC1

InChI: InChI=1S/C34H32N6O/c41-34-38-31-8-4-5-9-32(31)40(34)29-14-16-39(17-15-29)23-24-10-12-28(13-11-24)33-30(27-6-2-1-3-7-27)19-25(20-35-33)18-26-21-36-37-22-26/h1-13,19-22,29H,14-18,23H2,(H,36,37)(H,38,41)

InChI Key: MDAIGAAFTCVICA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C39 H39 N7 O2

Molecular weight: 637.773

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 11

Heavy Atoms: 48

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-[1-[[4-[5-[(3,5-dimethyl-1~{H}-pyrazol-4-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/C39H39N7O2/c1-4-37(47)41-31-14-15-35-36(22-31)46(39(48)42-35)32-16-18-45(19-17-32)24-27-10-12-30(13-11-27)38-34(29-8-6-5-7-9-29)21-28(23-40-38)20-33-25(2)43-44-26(33)3/h4-15,21-23,32H,1,16-20,24H2,2-3H3,(H,41,47)(H,42,48)(H,43,44)
InChIKey	InChI	1.06	ZQNOFMHIBSFTFY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]nc(C)c1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)C=C)cc56)cc3)c(c2)c7ccccc7
SMILES	CACTVS	3.385	Cc1[nH]nc(C)c1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)C=C)cc56)cc3)c(c2)c7ccccc7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n[nH]1)C)Cc2cc(c(nc2)c3ccc(cc3)CN4CCC(CC4)N5c6cc(ccc6NC5=O)NC(=O)C=C)c7ccccc7
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n[nH]1)C)Cc2cc(c(nc2)c3ccc(cc3)CN4CCC(CC4)N5c6cc(ccc6NC5=O)NC(=O)C=C)c7ccccc7

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