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

C31H47ClN2O — CID 58458012

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

4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol (PubChem CID 58458012) has the molecular formula C31H47ClN2O and a molecular weight of 499.18 g/mol. Its IUPAC name is 4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol.

Molecular Properties

• Compound Name: 4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol
• PubChem CID: 58458012
• Molecular Formula: C31H47ClN2O
• Molecular Weight: 499.18 g/mol
• Exact Mass: 498.34
• IUPAC Name: 4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol
• SMILES: CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1=CC(C2=CC=C(O)CC2)=CCC1
• InChI: InChI=1S/C31H47ClN2O/c1-22(2)30(33-19-23-6-5-7-26(18-23)24-10-14-28(35)15-11-24)20-34-17-16-29(31(3,4)21-34)25-8-12-27(32)13-9-25/h7-8,10,14,18,22,27,29-30,33,35H,5-6,9,11-13,15-17,19-21H2,1-4H3/t27?,29-,30+/m1/s1
• InChIKey: PMIVTWDONMXSHS-LANVVXPSSA-N
• XLogP: 7.48
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.18
LogP ≤ 5	7.48
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 4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol?

The IUPAC name of 4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol (CID 58458012) is 4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol.

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

The canonical SMILES for 4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1=CC(C2=CC=C(O)CC2)=CCC1.

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

The InChIKey is PMIVTWDONMXSHS-LANVVXPSSA-N. The full InChI is InChI=1S/C31H47ClN2O/c1-22(2)30(33-19-23-6-5-7-26(18-23)24-10-14-28(35)15-11-24)20-34-17-16-29(31(3,4)21-34)25-8-12-27(32)13-9-25/h7-8,10,14,18,22,27,29-30,33,35H,5-6,9,11-13,15-17,19-21H2,1-4H3/t27?,29-,30+/m1/s1.

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

4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol has a molecular weight of 499.18 g/mol, XLogP of 7.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[[(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 58458012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).