ISDA: 9W33

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVQ

IUPAC Name: 4-[8-[(2-cyclopropyl-5-ethoxy-4-methyl-phenyl)methyl]-2-oxidanylidene-1,3,8-triazaspiro[4.5]decan-3-yl]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1NC2(CCN(Cc3ccccc3C3CC3)CC2)CN1c1ccccc1

InChI: InChI=1S/C23H27N3O/c27-22-24-23(17-26(22)20-7-2-1-3-8-20)12-14-25(15-13-23)16-19-6-4-5-9-21(19)18-10-11-18/h1-9,18H,10-17H2,(H,24,27)

InChI Key: CPHQIRUYSFUKNE-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H33 N3 O4

Molecular weight: 463.569

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[8-[(2-cyclopropyl-5-ethoxy-4-methyl-phenyl)methyl]-2-oxidanylidene-1,3,8-triazaspiro[4.5]decan-3-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H33N3O4/c1-3-34-24-15-21(23(14-18(24)2)19-4-5-19)16-29-12-10-27(11-13-29)17-30(26(33)28-27)22-8-6-20(7-9-22)25(31)32/h6-9,14-15,19H,3-5,10-13,16-17H2,1-2H3,(H,28,33)(H,31,32)
InChIKey	InChI	1.06	WERPJWHERZIQSB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1cc(CN2CCC3(CC2)CN(C(=O)N3)c4ccc(cc4)C(O)=O)c(cc1C)C5CC5
SMILES	CACTVS	3.385	CCOc1cc(CN2CCC3(CC2)CN(C(=O)N3)c4ccc(cc4)C(O)=O)c(cc1C)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1cc(c(cc1C)C2CC2)CN3CCC4(CC3)CN(C(=O)N4)c5ccc(cc5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	CCOc1cc(c(cc1C)C2CC2)CN3CCC4(CC3)CN(C(=O)N4)c5ccc(cc5)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	124138271
SureChEMBL	SCHEMBL18320134