(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione

C32H44N2O5 — CID 92695775

IUPAC(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione
SMILESCCCCCCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H44N2O5/c1-4-5-6-10-21-39-27-16-14-25(15-17-27)31-32(36)34(26-11-8-7-9-12-26)23-30(35)33(31)20-19-24-13-18-28(37-2)29(22-24)38-3/h13-18,22,26,31H,4-12,19-21,23H2,1-3H3/t31-/m0/s1
InChIKeyFFVNJKSJSXAQFX-HKBQPEDESA-N
MW536.71 g/mol
LogP5.95
Rot. Bonds13

About (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione

(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione (PubChem CID 92695775) has the molecular formula C32H44N2O5 and a molecular weight of 536.71 g/mol. Its IUPAC name is (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione
PubChem CID92695775
Molecular FormulaC32H44N2O5
Molecular Weight536.71 g/mol
Exact Mass536.33
IUPAC Name(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione
SMILESCCCCCCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C32H44N2O5/c1-4-5-6-10-21-39-27-16-14-25(15-17-27)31-32(36)34(26-11-8-7-9-12-26)23-30(35)33(31)20-19-24-13-18-28(37-2)29(22-24)38-3/h13-18,22,26,31H,4-12,19-21,23H2,1-3H3/t31-/m0/s1
InChIKeyFFVNJKSJSXAQFX-HKBQPEDESA-N
XLogP5.95
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.71
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione with MolForge

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Related Compounds

(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione
CID 92695766
(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
CID 92695767
1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 15991830
4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione
CID 20967723
(3R)-4-[2-(4-chlorophenyl)ethyl]-1-cycloheptyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 92695696
1-cyclohexyl-3-(3-methoxy-4-propan-2-yloxyphenyl)-4-propylpiperazine-2,5-dione
CID 20967627
1-cyclohexyl-3-(3,4-dimethoxyphenyl)-4-[(4-fluorophenyl)methyl]piperazine-2,5-dione
CID 3255295
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
1-cycloheptyl-4-(3-ethoxypropyl)-3-(4-methylphenyl)piperazine-2,5-dione
CID 20967663
4-[2-(4-chlorophenyl)ethyl]-1-cyclopentyl-3-(4-methylphenyl)piperazine-2,5-dione
CID 4252708
3-(4-chlorophenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-pentoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858122

Frequently Asked Questions

What is the IUPAC name of (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione?
The IUPAC name of (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione (CID 92695775) is (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione.
What is the SMILES notation for (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione?
The canonical SMILES for (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione is CCCCCCOc1ccc([C@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione?
The InChIKey is FFVNJKSJSXAQFX-HKBQPEDESA-N. The full InChI is InChI=1S/C32H44N2O5/c1-4-5-6-10-21-39-27-16-14-25(15-17-27)31-32(36)34(26-11-8-7-9-12-26)23-30(35)33(31)20-19-24-13-18-28(37-2)29(22-24)38-3/h13-18,22,26,31H,4-12,19-21,23H2,1-3H3/t31-/m0/s1.
What are the key properties of (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione?
(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione has a molecular weight of 536.71 g/mol, XLogP of 5.95, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione is sourced from PubChem (CID 92695775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).