[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate

C33H67ClN2O5 — CID 157093082

About [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate

[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate (PubChem CID 157093082) has the molecular formula C33H67ClN2O5 and a molecular weight of 607.36 g/mol. Its IUPAC name is [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate.

Molecular Properties

• Compound Name: [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate
• PubChem CID: 157093082
• Molecular Formula: C33H67ClN2O5
• Molecular Weight: 607.36 g/mol
• Exact Mass: 606.47
• IUPAC Name: [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate
• SMILES: C.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(CO)CC(C2CC=CCC2)C1.O.O.O.O
• InChI: InChI=1S/C32H55ClN2O.CH4.4H2O/c1-23(2)31(20-35-15-14-30(32(3,4)22-35)27-10-12-29(33)13-11-27)34-19-24-16-25(21-36)18-28(17-24)26-8-6-5-7-9-26;;;;;/h5-6,16,23-24,26-31,34,36H,7-15,17-22H2,1-4H3;1H4;4*1H2/t24?,26?,27?,28?,29?,30?,31-;;;;;/m0...../s1
• InChIKey: UBAZTUKOBRGSLU-GDDCIWAQSA-N
• XLogP: 4.38
• 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	607.36
LogP ≤ 5	4.38
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)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate?

The IUPAC name of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate (CID 157093082) is [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate.

What is the SMILES notation for [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate?

The canonical SMILES for [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate is C.CC(C)[C@H](CN1CCC(C2CCC(Cl)CC2)C(C)(C)C1)NCC1C=C(CO)CC(C2CC=CCC2)C1.O.O.O.O.

What is the InChIKey of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate?

The InChIKey is UBAZTUKOBRGSLU-GDDCIWAQSA-N. The full InChI is InChI=1S/C32H55ClN2O.CH4.4H2O/c1-23(2)31(20-35-15-14-30(32(3,4)22-35)27-10-12-29(33)13-11-27)34-19-24-16-25(21-36)18-28(17-24)26-8-6-5-7-9-26;;;;;/h5-6,16,23-24,26-31,34,36H,7-15,17-22H2,1-4H3;1H4;4*1H2/t24?,26?,27?,28?,29?,30?,31-;;;;;/m0...../s1.

What are the key properties of [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate?

[3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate has a molecular weight of 607.36 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[(2R)-1-[4-(4-chlorocyclohexyl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]-5-cyclohex-3-en-1-ylcyclohexen-1-yl]methanol;methane;tetrahydrate is sourced from PubChem (CID 157093082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).