ISDA: 9QST

A1I91
SO4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I91

IUPAC Name: 5-[4-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]butylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCNCc1ccc(-c2ccccc2)cc1)NCCCCNc1nc2ccccc2c2cnccc12

InChI: InChI=1S/C32H33N5O/c38-31(17-21-33-22-24-12-14-26(15-13-24)25-8-2-1-3-9-25)35-18-6-7-19-36-32-28-16-20-34-23-29(28)27-10-4-5-11-30(27)37-32/h1-5,8-16,20,23,33H,6-7,17-19,21-22H2,(H,35,38)(H,36,37)

InChI Key: XQXGYTCOIPCMRJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C33 H32 Cl N5 O3

Molecular weight: 582.092

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 13

Heavy Atoms: 42

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[4-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propanoylamino]butylamino]benzo[c][2,6]naphthyridine-8-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C33H32ClN5O3/c34-29-18-22(8-10-25(29)23-6-2-1-3-7-23)20-35-17-13-31(40)37-14-4-5-15-38-32-27-12-16-36-21-28(27)26-11-9-24(33(41)42)19-30(26)39-32/h1-3,6-12,16,18-19,21,35H,4-5,13-15,17,20H2,(H,37,40)(H,38,39)(H,41,42)
InChIKey	InChI	1.06	GUVRROSMPNPMTA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
SMILES	CACTVS	3.385	OC(=O)c1ccc2c(c1)nc(NCCCCNC(=O)CCNCc3ccc(c(Cl)c3)c4ccccc4)c5ccncc25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2ccc(cc2Cl)CNCCC(=O)NCCCCNc3c4ccncc4c5ccc(cc5n3)C(=O)O

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