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

C33H71ClN2O5 — CID 160975336

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

[4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate (PubChem CID 160975336) has the molecular formula C33H71ClN2O5 and a molecular weight of 611.39 g/mol. Its IUPAC name is [4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate.

Molecular Properties

• Compound Name: [4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate
• PubChem CID: 160975336
• Molecular Formula: C33H71ClN2O5
• Molecular Weight: 611.39 g/mol
• Exact Mass: 610.51
• IUPAC Name: [4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCC(CO)CC2)C1.O.O.O.O
• InChI: InChI=1S/C32H59ClN2O.CH4.4H2O/c1-23(2)31(20-35-17-16-30(32(3,4)22-35)27-12-14-29(33)15-13-27)34-19-25-6-5-7-28(18-25)26-10-8-24(21-36)9-11-26;;;;;/h23-31,34,36H,5-22H2,1-4H3;1H4;4*1H2/t24?,25?,26?,27?,28?,29?,30?,31-;;;;;/m0...../s1
• InChIKey: LERYCTVLEYNSAB-OZIFKIOXSA-N
• XLogP: 4.69
• TPSA: 161.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.39
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate?

The IUPAC name of [4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate (CID 160975336) is [4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate.

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

The canonical SMILES for [4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate is C.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(C2CCC(CO)CC2)C1.O.O.O.O.

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

The InChIKey is LERYCTVLEYNSAB-OZIFKIOXSA-N. The full InChI is InChI=1S/C32H59ClN2O.CH4.4H2O/c1-23(2)31(20-35-17-16-30(32(3,4)22-35)27-12-14-29(33)15-13-27)34-19-25-6-5-7-28(18-25)26-10-8-24(21-36)9-11-26;;;;;/h23-31,34,36H,5-22H2,1-4H3;1H4;4*1H2/t24?,25?,26?,27?,28?,29?,30?,31-;;;;;/m0...../s1.

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

[4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate has a molecular weight of 611.39 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]cyclohexyl]methanol;methane;tetrahydrate is sourced from PubChem (CID 160975336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).