4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate

C33H72ClN3O5S — CID 162022003

About 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate

4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate (PubChem CID 162022003) has the molecular formula C33H72ClN3O5S and a molecular weight of 658.48 g/mol. Its IUPAC name is 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate.

Molecular Properties

• Compound Name: 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate
• PubChem CID: 162022003
• Molecular Formula: C33H72ClN3O5S
• Molecular Weight: 658.48 g/mol
• Exact Mass: 657.49
• IUPAC Name: 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate
• SMILES: C.CSNC1CCC(C2CCCC(CN[C@@H](CN3CC[C@H](C4C=CC(Cl)CC4)C(C)(C)C3)C(C)C)C2)CC1.O.O.O.O.O
• InChI: InChI=1S/C32H58ClN3S.CH4.5H2O/c1-23(2)31(21-36-18-17-30(32(3,4)22-36)26-9-13-28(33)14-10-26)34-20-24-7-6-8-27(19-24)25-11-15-29(16-12-25)35-37-5;;;;;;/h9,13,23-31,34-35H,6-8,10-12,14-22H2,1-5H3;1H4;5*1H2/t24?,25?,26?,27?,28?,29?,30-,31+;;;;;;/m1....../s1
• InChIKey: LKRDUMBRCIFOCV-GDKDJMKJSA-N
• XLogP: 4.27
• TPSA: 184.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.48
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate?

The IUPAC name of 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate (CID 162022003) is 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate.

What is the SMILES notation for 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate?

The canonical SMILES for 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate is C.CSNC1CCC(C2CCCC(CN[C@@H](CN3CC[C@H](C4C=CC(Cl)CC4)C(C)(C)C3)C(C)C)C2)CC1.O.O.O.O.O.

What is the InChIKey of 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate?

The InChIKey is LKRDUMBRCIFOCV-GDKDJMKJSA-N. The full InChI is InChI=1S/C32H58ClN3S.CH4.5H2O/c1-23(2)31(21-36-18-17-30(32(3,4)22-36)26-9-13-28(33)14-10-26)34-20-24-7-6-8-27(19-24)25-11-15-29(16-12-25)35-37-5;;;;;;/h9,13,23-31,34-35H,6-8,10-12,14-22H2,1-5H3;1H4;5*1H2/t24?,25?,26?,27?,28?,29?,30-,31+;;;;;;/m1....../s1.

What are the key properties of 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate?

4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate has a molecular weight of 658.48 g/mol, XLogP of 4.27, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[[(2R)-1-[(4R)-4-(4-chlorocyclohex-2-en-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]amino]methyl]cyclohexyl]-N-methylsulfanylcyclohexan-1-amine;methane;pentahydrate is sourced from PubChem (CID 162022003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).