ISDA: 3VYF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VYF

IUPAC Name: (3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CN([C@@H]2CCCNC2)CCN1c1ccccc1

InChI: InChI=1S/C15H21N3O/c19-15-12-17(14-7-4-8-16-11-14)9-10-18(15)13-5-2-1-3-6-13/h1-3,5-6,14,16H,4,7-12H2/t14-/m1/s1

InChI Key: LNTWWULJMJZROD-CQSZACIVSA-N

Physiochemical Descriptor:

Formula: C27 H43 Cl N4 O2

Molecular weight: 491.109

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 14

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxopiperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide
OpenEye OEToolkits	1.7.6	(3S,5R)-5-[4-(2-chlorophenyl)-2,2-dimethyl-5-oxidanylidene-piperazin-1-yl]-N-(2,6-dimethylheptan-4-yl)piperidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc3ccccc3N2C(=O)CN(C1CNCC(C(=O)NC(CC(C)C)CC(C)C)C1)C(C2)(C)C
InChI	InChI	1.03	InChI=1S/C27H43ClN4O2/c1-18(2)11-21(12-19(3)4)30-26(34)20-13-22(15-29-14-20)32-16-25(33)31(17-27(32,5)6)24-10-8-7-9-23(24)28/h7-10,18-22,29H,11-17H2,1-6H3,(H,30,34)/t20-,22+/m0/s1
InChIKey	InChI	1.03	VVEBLTKFUFYNOR-RBBKRZOGSA-N
SMILES_CANONICAL	CACTVS	3.370	CC(C)CC(CC(C)C)NC(=O)[C@@H]1CNC[C@@H](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES	CACTVS	3.370	CC(C)CC(CC(C)C)NC(=O)[CH]1CNC[CH](C1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)CC(CC(C)C)NC(=O)[C@H]1C[C@H](CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl
SMILES	OpenEye OEToolkits	1.7.6	CC(C)CC(CC(C)C)NC(=O)C1CC(CNC1)N2CC(=O)N(CC2(C)C)c3ccccc3Cl

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL2220069
PubChem	70679351