ISDA: 6HHH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: G4Q

IUPAC Name: ~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1[nH]ccc2nc(-c3ccc(CN4CCN(c5ccccc5)CC4)cc3)c(-c3ccccc3)cc12

InChI: InChI=1S/C31H28N4O/c36-31-28-21-27(24-7-3-1-4-8-24)30(33-29(28)15-16-32-31)25-13-11-23(12-14-25)22-34-17-19-35(20-18-34)26-9-5-2-6-10-26/h1-16,21H,17-20,22H2,(H,32,36)

InChI Key: PVZSMJDNQFMGAA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C34 H33 N5 O2

Molecular weight: 543.658

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	~{N}-[4-[4-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperazin-1-yl]phenyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C34H33N5O2/c1-2-32(40)36-27-12-14-28(15-13-27)39-20-18-38(19-21-39)23-24-8-10-26(11-9-24)33-29(25-6-4-3-5-7-25)22-30-31(37-33)16-17-35-34(30)41/h3-17,22H,2,18-21,23H2,1H3,(H,35,41)(H,36,40)
InChIKey	InChI	1.03	QCTYKYAJKIOMDJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6
SMILES	CACTVS	3.385	CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4nc5C=CNC(=O)c5cc4c6ccccc6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)Nc1ccc(cc1)N2CCN(CC2)Cc3ccc(cc3)c4c(cc5c(n4)C=CNC5=O)c6ccccc6

Chemical Database Mapping

Database	Reference ID
PubChem	137349393

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