(3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione

C26H31ClN2O3 — CID 92695696

IUPAC(3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione
SMILESCOc1ccc([C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H31ClN2O3/c1-32-23-14-10-20(11-15-23)25-26(31)29(22-6-4-2-3-5-7-22)18-24(30)28(25)17-16-19-8-12-21(27)13-9-19/h8-15,22,25H,2-7,16-18H2,1H3/t25-/m1/s1
InChIKeyGVUREPZZORDXRP-RUZDIDTESA-N
MW455.00 g/mol
LogP5.03
Rot. Bonds6

About (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione

(3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione (PubChem CID 92695696) has the molecular formula C26H31ClN2O3 and a molecular weight of 455.00 g/mol. Its IUPAC name is (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione
PubChem CID92695696
Molecular FormulaC26H31ClN2O3
Molecular Weight455.00 g/mol
Exact Mass454.20
IUPAC Name(3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione
SMILESCOc1ccc([C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N2CCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H31ClN2O3/c1-32-23-14-10-20(11-15-23)25-26(31)29(22-6-4-2-3-5-7-22)18-24(30)28(25)17-16-19-8-12-21(27)13-9-19/h8-15,22,25H,2-7,16-18H2,1H3/t25-/m1/s1
InChIKeyGVUREPZZORDXRP-RUZDIDTESA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.00
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione with MolForge

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Related Compounds

4-[2-(4-chlorophenyl)ethyl]-1-cyclopentyl-3-(4-methylphenyl)piperazine-2,5-dione
CID 4252708
1-cycloheptyl-4-[2-(cyclohexen-1-yl)ethyl]-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 3401053
1-cycloheptyl-3-(4-methylphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 5156578
(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione
CID 92695775
1-cycloheptyl-4-cyclohexyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 3401054
4-[(4-chlorophenyl)methyl]-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione
CID 4079089
1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 15991830
4-butan-2-yl-1-cyclohexyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 4536931
4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione
CID 20967723
(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione
CID 92695766
1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 3255295
(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
CID 92695767

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione?
The IUPAC name of (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione (CID 92695696) is (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione.
What is the SMILES notation for (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione?
The canonical SMILES for (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione is COc1ccc([C@@H]2C(=O)N(C3CCCCCC3)CC(=O)N2CCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione?
The InChIKey is GVUREPZZORDXRP-RUZDIDTESA-N. The full InChI is InChI=1S/C26H31ClN2O3/c1-32-23-14-10-20(11-15-23)25-26(31)29(22-6-4-2-3-5-7-22)18-24(30)28(25)17-16-19-8-12-21(27)13-9-19/h8-15,22,25H,2-7,16-18H2,1H3/t25-/m1/s1.
What are the key properties of (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione?
(3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione has a molecular weight of 455.00 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione is sourced from PubChem (CID 92695696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).