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

C26H43ClN2O — CID 58457732

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

[5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol (PubChem CID 58457732) has the molecular formula C26H43ClN2O and a molecular weight of 435.10 g/mol. Its IUPAC name is [5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol.

Molecular Properties

• Compound Name: [5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol
• PubChem CID: 58457732
• Molecular Formula: C26H43ClN2O
• Molecular Weight: 435.10 g/mol
• Exact Mass: 434.31
• IUPAC Name: [5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol
• SMILES: CCC[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(CO)C1
• InChI: InChI=1S/C26H43ClN2O/c1-4-6-24(28-16-20-7-5-8-21(15-20)18-30)17-29-14-13-25(26(2,3)19-29)22-9-11-23(27)12-10-22/h5,7-9,11,21-25,28,30H,4,6,10,12-19H2,1-3H3/t21?,22?,23?,24-,25?/m1/s1
• InChIKey: OMFPMBZFTYUFPB-NIRFSVBPSA-N
• XLogP: 5.16
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.10
LogP ≤ 5	5.16
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 [5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol?

The IUPAC name of [5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol (CID 58457732) is [5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol.

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

The canonical SMILES for [5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol is CCC[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(CO)C1.

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

The InChIKey is OMFPMBZFTYUFPB-NIRFSVBPSA-N. The full InChI is InChI=1S/C26H43ClN2O/c1-4-6-24(28-16-20-7-5-8-21(15-20)18-30)17-29-14-13-25(26(2,3)19-29)22-9-11-23(27)12-10-22/h5,7-9,11,21-25,28,30H,4,6,10,12-19H2,1-3H3/t21?,22?,23?,24-,25?/m1/s1.

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

[5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol has a molecular weight of 435.10 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[[(2R)-1-[4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]pentan-2-yl]amino]methyl]cyclohexa-2,4-dien-1-yl]methanol is sourced from PubChem (CID 58457732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).