[3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate

C28H61ClN2O5 — CID 160531257

About [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate

[3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate (PubChem CID 160531257) has the molecular formula C28H61ClN2O5 and a molecular weight of 541.26 g/mol. Its IUPAC name is [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate.

Molecular Properties

• Compound Name: [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate
• PubChem CID: 160531257
• Molecular Formula: C28H61ClN2O5
• Molecular Weight: 541.26 g/mol
• Exact Mass: 540.43
• IUPAC Name: [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate
• SMILES: C.CC[C@H](C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CO)C1.O.O.O.O
• InChI: InChI=1S/C27H49ClN2O.CH4.4H2O/c1-5-20(2)26(29-16-21-7-6-8-22(15-21)18-31)17-30-14-13-25(27(3,4)19-30)23-9-11-24(28)12-10-23;;;;;/h9,20-22,24-26,29,31H,5-8,10-19H2,1-4H3;1H4;4*1H2/t20-,21?,22?,24?,25?,26-;;;;;/m0...../s1
• InChIKey: AOHBGWFAEOJSMU-PHOAHCAJSA-N
• XLogP: 3.19
• TPSA: 161.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.26
LogP ≤ 5	3.19
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,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate?

The IUPAC name of [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate (CID 160531257) is [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate.

What is the SMILES notation for [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate?

The canonical SMILES for [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate is C.CC[C@H](C)[C@H](CN1CCC(C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CO)C1.O.O.O.O.

What is the InChIKey of [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate?

The InChIKey is AOHBGWFAEOJSMU-PHOAHCAJSA-N. The full InChI is InChI=1S/C27H49ClN2O.CH4.4H2O/c1-5-20(2)26(29-16-21-7-6-8-22(15-21)18-31)17-30-14-13-25(27(3,4)19-30)23-9-11-24(28)12-10-23;;;;;/h9,20-22,24-26,29,31H,5-8,10-19H2,1-4H3;1H4;4*1H2/t20-,21?,22?,24?,25?,26-;;;;;/m0...../s1.

What are the key properties of [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate?

[3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate has a molecular weight of 541.26 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[(2R,3S)-1-[4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylpentan-2-yl]amino]methyl]cyclohexyl]methanol;methane;tetrahydrate is sourced from PubChem (CID 160531257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).