2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol

C31H51ClN2O — CID 58457722

About 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol

2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol (PubChem CID 58457722) has the molecular formula C31H51ClN2O and a molecular weight of 503.22 g/mol. Its IUPAC name is 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol
• PubChem CID: 58457722
• Molecular Formula: C31H51ClN2O
• Molecular Weight: 503.22 g/mol
• Exact Mass: 502.37
• IUPAC Name: 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol
• SMILES: CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(C2CCCCC2O)C1
• InChI: InChI=1S/C31H51ClN2O/c1-22(2)29(33-19-23-8-7-9-25(18-23)27-10-5-6-11-30(27)35)20-34-17-16-28(31(3,4)21-34)24-12-14-26(32)15-13-24/h7-9,14,22,24-25,27-30,33,35H,5-6,10-13,15-21H2,1-4H3/t24?,25?,27?,28-,29+,30?/m1/s1
• InChIKey: ZJFFYZHWRURZRV-BOXVTSEISA-N
• XLogP: 6.93
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.22
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol?

The IUPAC name of 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol (CID 58457722) is 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol.

What is the SMILES notation for 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol?

The canonical SMILES for 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol is CC(C)[C@H](CN1CC[C@H](C2CC=C(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(C2CCCCC2O)C1.

What is the InChIKey of 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol?

The InChIKey is ZJFFYZHWRURZRV-BOXVTSEISA-N. The full InChI is InChI=1S/C31H51ClN2O/c1-22(2)29(33-19-23-8-7-9-25(18-23)27-10-5-6-11-30(27)35)20-34-17-16-28(31(3,4)21-34)24-12-14-26(32)15-13-24/h7-9,14,22,24-25,27-30,33,35H,5-6,10-13,15-21H2,1-4H3/t24?,25?,27?,28-,29+,30?/m1/s1.

What are the key properties of 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol?

2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol has a molecular weight of 503.22 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-3-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 58457722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).