ISDA: 9RMF

A1JPF
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JPF

IUPAC Name: 1-[4-(1-adamantyl)phenyl]-3-(1-ethanoylpiperidin-4-yl)urea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc([C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1)NC1CCNCC1

InChI: InChI=1S/C22H31N3O/c26-21(25-20-5-7-23-8-6-20)24-19-3-1-18(2-4-19)22-12-15-9-16(13-22)11-17(10-15)14-22/h1-4,15-17,20,23H,5-14H2,(H2,24,25,26)/t15-,16+,17-,22-

InChI Key: FREYAIOQZKRWBJ-OMOYSXNNSA-N

Physiochemical Descriptor:

Formula: C24 H33 N3 O2

Molecular weight: 395.538

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[4-(1-adamantyl)phenyl]-3-(1-ethanoylpiperidin-4-yl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C24H33N3O2/c1-16(28)27-8-6-22(7-9-27)26-23(29)25-21-4-2-20(3-5-21)24-13-17-10-18(14-24)12-19(11-17)15-24/h2-5,17-19,22H,6-15H2,1H3,(H2,25,26,29)/t17-,18+,19-,24-
InChIKey	InChI	1.06	OCFWFANDWUZBKI-PCFUMONKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
SMILES	CACTVS	3.385	CC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C34CC5CC(CC(C5)C3)C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C34CC5CC(C3)CC(C5)C4
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1CCC(CC1)NC(=O)Nc2ccc(cc2)C34CC5CC(C3)CC(C5)C4

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