(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione

C30H44N2O3 — CID 92695766

IUPAC(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione
SMILESCCCCCCOc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCC2=CCCCC2)cc1
InChIInChI=1S/C30H44N2O3/c1-2-3-4-11-22-35-27-18-16-25(17-19-27)29-30(34)32(26-14-9-6-10-15-26)23-28(33)31(29)21-20-24-12-7-5-8-13-24/h12,16-19,26,29H,2-11,13-15,20-23H2,1H3/t29-/m1/s1
InChIKeyHPYGQQZQZQWLHK-GDLZYMKVSA-N
MW480.69 g/mol
LogP6.58
Rot. Bonds11

About (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione

(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione (PubChem CID 92695766) has the molecular formula C30H44N2O3 and a molecular weight of 480.69 g/mol. Its IUPAC name is (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione
PubChem CID92695766
Molecular FormulaC30H44N2O3
Molecular Weight480.69 g/mol
Exact Mass480.34
IUPAC Name(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione
SMILESCCCCCCOc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCC2=CCCCC2)cc1
InChIInChI=1S/C30H44N2O3/c1-2-3-4-11-22-35-27-18-16-25(17-19-27)29-30(34)32(26-14-9-6-10-15-26)23-28(33)31(29)21-20-24-12-7-5-8-13-24/h12,16-19,26,29H,2-11,13-15,20-23H2,1H3/t29-/m1/s1
InChIKeyHPYGQQZQZQWLHK-GDLZYMKVSA-N
XLogP6.58
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione with MolForge

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Related Compounds

(3S)-1-cyclohexyl-4-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hexoxyphenyl)piperazine-2,5-dione
CID 92695775
(3S)-1-cyclohexyl-3-(4-hexoxyphenyl)-4-[(4-methylphenyl)methyl]piperazine-2,5-dione
CID 92695767
4-benzyl-3-(4-butoxyphenyl)-1-cyclohexylpiperazine-2,5-dione
CID 20967723
1-cycloheptyl-4-(3-ethoxypropyl)-3-(4-methylphenyl)piperazine-2,5-dione
CID 20967663
1-cycloheptyl-3-(4-methylphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 5156578
4-[2-(4-chlorophenyl)ethyl]-1-cyclopentyl-3-(4-methylphenyl)piperazine-2,5-dione
CID 4252708
1-cycloheptyl-3-(4-ethoxy-3-methoxyphenyl)-4-(2-phenylethyl)piperazine-2,5-dione
CID 15991830
1-cyclohexyl-4-heptoxybenzene
CID 56628106
1-cyclohexyl-3-(3-methoxy-4-propan-2-yloxyphenyl)-4-propylpiperazine-2,5-dione
CID 20967627
4-butan-2-yl-1-cyclohexyl-3-(4-methoxyphenyl)piperazine-2,5-dione
CID 4536931
(3R)-3-(4-heptoxyphenyl)-1-methylpyrrolidine-2,5-dione
CID 98117431
4-(4-heptoxyphenyl)cyclohexan-1-one
CID 71477093

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione?
The IUPAC name of (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione (CID 92695766) is (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione.
What is the SMILES notation for (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione?
The canonical SMILES for (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione is CCCCCCOc1ccc([C@@H]2C(=O)N(C3CCCCC3)CC(=O)N2CCC2=CCCCC2)cc1.
What is the InChIKey of (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione?
The InChIKey is HPYGQQZQZQWLHK-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H44N2O3/c1-2-3-4-11-22-35-27-18-16-25(17-19-27)29-30(34)32(26-14-9-6-10-15-26)23-28(33)31(29)21-20-24-12-7-5-8-13-24/h12,16-19,26,29H,2-11,13-15,20-23H2,1H3/t29-/m1/s1.
What are the key properties of (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione?
(3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione has a molecular weight of 480.69 g/mol, XLogP of 6.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-3-(4-hexoxyphenyl)piperazine-2,5-dione is sourced from PubChem (CID 92695766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).