ISDA: 11SI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DAJ

IUPAC Name: (2S)-2-(1-acetylpiperidin-4-yl)-1-[(3R,5S)-4-(chloroacetyl)-3,5-dimethylpiperazin-1-yl]-2-(4-chlorophenyl)ethan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C([C@H](c1ccccc1)C1CCNCC1)N1CCNCC1

InChI: InChI=1S/C17H25N3O/c21-17(20-12-10-19-11-13-20)16(14-4-2-1-3-5-14)15-6-8-18-9-7-15/h1-5,15-16,18-19H,6-13H2/t16-/m1/s1

InChI Key: OUHKCIDGUGXFOD-MRXNPFEDSA-N

Physiochemical Descriptor:

Formula: C23 H31 Cl2 N3 O3

Molecular weight: 468.417

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-2-(1-acetylpiperidin-4-yl)-1-[(3R,5S)-4-(chloroacetyl)-3,5-dimethylpiperazin-1-yl]-2-(4-chlorophenyl)ethan-1-one
OpenEye OEToolkits	3.1.0.0	(2~{S})-1-[(3~{S},5~{R})-4-(2-chloranylethanoyl)-3,5-dimethyl-piperazin-1-yl]-2-(4-chlorophenyl)-2-(1-ethanoylpiperidin-4-yl)ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC1CN(CC(C)N1C(=O)CCl)C(=O)C(c1ccc(Cl)cc1)C1CCN(CC1)C(C)=O
InChI	InChI	1.06	InChI=1S/C23H31Cl2N3O3/c1-15-13-27(14-16(2)28(15)21(30)12-24)23(31)22(18-4-6-20(25)7-5-18)19-8-10-26(11-9-19)17(3)29/h4-7,15-16,19,22H,8-14H2,1-3H3/t15-,16+,22-/m1/s1
InChIKey	InChI	1.06	VVXNHVTXAHPESY-ZMPRRUGASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1CN(C[C@H](C)N1C(=O)CCl)C(=O)[C@@H](C2CCN(CC2)C(C)=O)c3ccc(Cl)cc3
SMILES	CACTVS	3.385	C[CH]1CN(C[CH](C)N1C(=O)CCl)C(=O)[CH](C2CCN(CC2)C(C)=O)c3ccc(Cl)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@@H]1CN(C[C@@H](N1C(=O)CCl)C)C(=O)[C@H](c2ccc(cc2)Cl)C3CCN(CC3)C(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1CN(CC(N1C(=O)CCl)C)C(=O)C(c2ccc(cc2)Cl)C3CCN(CC3)C(=O)C