ISDA: 9TN0

A1JW1
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JW1

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3ncc(Cc4ccn[nH]4)cc3-c3ccccc3)cc2)CC1

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

InChI Key: IXMCOXCMTFJAFE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C40 H43 N7 O2

Molecular weight: 653.815

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 49

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C40H43N7O2/c1-3-20-46-34(16-19-42-46)23-29-24-35(30-8-6-5-7-9-30)39(41-26-29)31-12-10-28(11-13-31)27-45-21-17-33(18-22-45)47-37-25-32(43-38(48)4-2)14-15-36(37)44-40(47)49/h5-16,19,24-26,33H,3-4,17-18,20-23,27H2,1-2H3,(H,43,48)(H,44,49)
InChIKey	InChI	1.06	VRFMLVJNFREMAR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCCn1nccc1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)CC)cc56)cc3)c(c2)c7ccccc7
SMILES	CACTVS	3.385	CCCn1nccc1Cc2cnc(c3ccc(CN4CCC(CC4)N5C(=O)Nc6ccc(NC(=O)CC)cc56)cc3)c(c2)c7ccccc7
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCCn1c(ccn1)Cc2cc(c(nc2)c3ccc(cc3)CN4CCC(CC4)N5c6cc(ccc6NC5=O)NC(=O)CC)c7ccccc7
SMILES	OpenEye OEToolkits	2.0.7	CCCn1c(ccn1)Cc2cc(c(nc2)c3ccc(cc3)CN4CCC(CC4)N5c6cc(ccc6NC5=O)NC(=O)CC)c7ccccc7

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