[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol

C32H55ClN2O — CID 58457699

About [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol

[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol (PubChem CID 58457699) has the molecular formula C32H55ClN2O and a molecular weight of 519.26 g/mol. Its IUPAC name is [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol.

Molecular Properties

• Compound Name: [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol
• PubChem CID: 58457699
• Molecular Formula: C32H55ClN2O
• Molecular Weight: 519.26 g/mol
• Exact Mass: 518.40
• IUPAC Name: [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol
• SMILES: CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(CO)CC(C2CC=CCC2)C1
• InChI: InChI=1S/C32H55ClN2O/c1-23(2)31(20-35-15-14-30(32(3,4)22-35)27-10-12-29(33)13-11-27)34-19-24-16-25(21-36)18-28(17-24)26-8-6-5-7-9-26/h5-6,16,23-24,26-31,34,36H,7-15,17-22H2,1-4H3/t24?,26?,27?,28?,29?,30?,31-/m0/s1
• InChIKey: LSQCUPLTQLJESP-HFFIGKOLSA-N
• XLogP: 7.05
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.26
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol?

The IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol (CID 58457699) is [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol.

What is the SMILES notation for [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol?

The canonical SMILES for [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol is CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(CO)CC(C2CC=CCC2)C1.

What is the InChIKey of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol?

The InChIKey is LSQCUPLTQLJESP-HFFIGKOLSA-N. The full InChI is InChI=1S/C32H55ClN2O/c1-23(2)31(20-35-15-14-30(32(3,4)22-35)27-10-12-29(33)13-11-27)34-19-24-16-25(21-36)18-28(17-24)26-8-6-5-7-9-26/h5-6,16,23-24,26-31,34,36H,7-15,17-22H2,1-4H3/t24?,26?,27?,28?,29?,30?,31-/m0/s1.

What are the key properties of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol?

[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol has a molecular weight of 519.26 g/mol, XLogP of 7.05, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol is sourced from PubChem (CID 58457699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).