[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;methane;tetrahydrate

C27H55ClN2O5 — CID 160817201

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;methane;tetrahydrate

[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;methane;tetrahydrate (PubChem CID 160817201) has the molecular formula C27H55ClN2O5 and a molecular weight of 523.20 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;methane;tetrahydrate.

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;methane;tetrahydrate
• PubChem CID: 160817201
• Molecular Formula: C27H55ClN2O5
• Molecular Weight: 523.20 g/mol
• Exact Mass: 522.38
• 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;methane;tetrahydrate
• SMILES: C.CCC[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(CO)C1.O.O.O.O
• InChI: InChI=1S/C26H43ClN2O.CH4.4H2O/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;1H4;4*1H2/t21?,22?,23?,24-,25?;;;;;/m1...../s1
• InChIKey: BLACYCAZQICRGQ-KLGIEHJFSA-N
• XLogP: 2.50
• TPSA: 161.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.20
LogP ≤ 5	2.50
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;methane;tetrahydrate?

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;methane;tetrahydrate (CID 160817201) 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;methane;tetrahydrate.

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;methane;tetrahydrate?

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;methane;tetrahydrate is C.CCC[C@H](CN1CCC(C2C=CC(Cl)CC2)C(C)(C)C1)NCC1=CC=CC(CO)C1.O.O.O.O.

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;methane;tetrahydrate?

The InChIKey is BLACYCAZQICRGQ-KLGIEHJFSA-N. The full InChI is InChI=1S/C26H43ClN2O.CH4.4H2O/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;1H4;4*1H2/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;methane;tetrahydrate?

[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;methane;tetrahydrate has a molecular weight of 523.20 g/mol, XLogP of 2.50, 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;methane;tetrahydrate is sourced from PubChem (CID 160817201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).