(3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione

C26H31ClN2O4 — CID 92695664

IUPAC(3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione
SMILESCOc1cccc([C@@H]2C(=O)N(C3CCC(C)CC3)CC(=O)N2Cc2ccccc2Cl)c1OC
InChIInChI=1S/C26H31ClN2O4/c1-17-11-13-19(14-12-17)28-16-23(30)29(15-18-7-4-5-9-21(18)27)24(26(28)31)20-8-6-10-22(32-2)25(20)33-3/h4-10,17,19,24H,11-16H2,1-3H3/t17?,19?,24-/m1/s1
InChIKeyNVFUTQKABVEUCN-VWLBVBLESA-N
MW471.00 g/mol
LogP4.85
Rot. Bonds6

About (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione

(3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione (PubChem CID 92695664) has the molecular formula C26H31ClN2O4 and a molecular weight of 471.00 g/mol. Its IUPAC name is (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione
PubChem CID92695664
Molecular FormulaC26H31ClN2O4
Molecular Weight471.00 g/mol
Exact Mass470.20
IUPAC Name(3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione
SMILESCOc1cccc([C@@H]2C(=O)N(C3CCC(C)CC3)CC(=O)N2Cc2ccccc2Cl)c1OC
InChIInChI=1S/C26H31ClN2O4/c1-17-11-13-19(14-12-17)28-16-23(30)29(15-18-7-4-5-9-21(18)27)24(26(28)31)20-8-6-10-22(32-2)25(20)33-3/h4-10,17,19,24H,11-16H2,1-3H3/t17?,19?,24-/m1/s1
InChIKeyNVFUTQKABVEUCN-VWLBVBLESA-N
XLogP4.85
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione?
The IUPAC name of (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione (CID 92695664) is (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione.
What is the SMILES notation for (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione?
The canonical SMILES for (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione is COc1cccc([C@@H]2C(=O)N(C3CCC(C)CC3)CC(=O)N2Cc2ccccc2Cl)c1OC.
What is the InChIKey of (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione?
The InChIKey is NVFUTQKABVEUCN-VWLBVBLESA-N. The full InChI is InChI=1S/C26H31ClN2O4/c1-17-11-13-19(14-12-17)28-16-23(30)29(15-18-7-4-5-9-21(18)27)24(26(28)31)20-8-6-10-22(32-2)25(20)33-3/h4-10,17,19,24H,11-16H2,1-3H3/t17?,19?,24-/m1/s1.
What are the key properties of (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione?
(3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione has a molecular weight of 471.00 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(2-chlorophenyl)methyl]-3-(2,3-dimethoxyphenyl)-1-(4-methylcyclohexyl)piperazine-2,5-dione is sourced from PubChem (CID 92695664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).