ISDA: 8V8J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: YO4

IUPAC Name: 2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(N2CCCCC2)oc2c(CNc3ccccc3)cccc12

InChI: InChI=1S/C21H22N2O2/c24-19-14-20(23-12-5-2-6-13-23)25-21-16(8-7-11-18(19)21)15-22-17-9-3-1-4-10-17/h1,3-4,7-11,14,22H,2,5-6,12-13,15H2

InChI Key: IZXYZYXCPLVBFI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H32 N2 O4

Molecular weight: 448.554

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-({(1R)-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxo-4H-1-benzopyran-8-yl]ethyl}amino)benzoic acid
OpenEye OEToolkits	2.0.7	2-[[(1~{R})-1-[2-(4,4-dimethylpiperidin-1-yl)-3,6-dimethyl-4-oxidanylidene-chromen-8-yl]ethyl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccccc1NC(C)c1cc(C)cc2c1OC(=C(C)C2=O)N1CCC(C)(C)CC1
InChI	InChI	1.06	InChI=1S/C27H32N2O4/c1-16-14-20(18(3)28-22-9-7-6-8-19(22)26(31)32)24-21(15-16)23(30)17(2)25(33-24)29-12-10-27(4,5)11-13-29/h6-9,14-15,18,28H,10-13H2,1-5H3,(H,31,32)/t18-/m1/s1
InChIKey	InChI	1.06	WTFFQZJMEWAKGP-GOSISDBHSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C
SMILES	CACTVS	3.385	C[CH](Nc1ccccc1C(O)=O)c2cc(C)cc3C(=O)C(=C(Oc23)N4CCC(C)(C)CC4)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(c(c1)[C@@H](C)Nc3ccccc3C(=O)O)OC(=C(C2=O)C)N4CCC(CC4)(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(c(c1)C(C)Nc3ccccc3C(=O)O)OC(=C(C2=O)C)N4CCC(CC4)(C)C

Chemical Database Mapping

Database	Reference ID
PubChem	168156416