(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine

C32H53ClN2O — CID 58458083

About (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine (PubChem CID 58458083) has the molecular formula C32H53ClN2O and a molecular weight of 517.24 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine.

Molecular Properties

• Compound Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine
• PubChem CID: 58458083
• Molecular Formula: C32H53ClN2O
• Molecular Weight: 517.24 g/mol
• Exact Mass: 516.38
• IUPAC Name: (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine
• SMILES: COC1CCC=CC1C1CC=CC(CN[C@@H](CN2CC[C@H](C3CC=C(Cl)CC3)C(C)(C)C2)C(C)C)C1
• InChI: InChI=1S/C32H53ClN2O/c1-23(2)30(21-35-18-17-29(32(3,4)22-35)25-13-15-27(33)16-14-25)34-20-24-9-8-10-26(19-24)28-11-6-7-12-31(28)36-5/h6,8-9,11,15,23-26,28-31,34H,7,10,12-14,16-22H2,1-5H3/t24?,25?,26?,28?,29-,30+,31?/m1/s1
• InChIKey: ADQANEXVSOODBW-NXIGQVBZSA-N
• XLogP: 7.44
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.24
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine?

The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine (CID 58458083) is (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine.

What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine?

The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine is COC1CCC=CC1C1CC=CC(CN[C@@H](CN2CC[C@H](C3CC=C(Cl)CC3)C(C)(C)C2)C(C)C)C1.

What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine?

The InChIKey is ADQANEXVSOODBW-NXIGQVBZSA-N. The full InChI is InChI=1S/C32H53ClN2O/c1-23(2)30(21-35-18-17-29(32(3,4)22-35)25-13-15-27(33)16-14-25)34-20-24-9-8-10-26(19-24)28-11-6-7-12-31(28)36-5/h6,8-9,11,15,23-26,28-31,34H,7,10,12-14,16-22H2,1-5H3/t24?,25?,26?,28?,29-,30+,31?/m1/s1.

What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine?

(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine has a molecular weight of 517.24 g/mol, XLogP of 7.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-N-[[5-(6-methoxycyclohex-2-en-1-yl)cyclohex-2-en-1-yl]methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 58458083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).