(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one

C30H46ClN3O — CID 58457763

About (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one

(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one (PubChem CID 58457763) has the molecular formula C30H46ClN3O and a molecular weight of 500.17 g/mol. Its IUPAC name is (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one
• PubChem CID: 58457763
• Molecular Formula: C30H46ClN3O
• Molecular Weight: 500.17 g/mol
• Exact Mass: 499.33
• IUPAC Name: (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one
• SMILES: CC(C)[C@@H](NCC(C1C=CCCC1)N1CCCC1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1
• InChI: InChI=1S/C30H46ClN3O/c1-22(2)28(32-20-27(33-17-8-9-18-33)24-10-6-5-7-11-24)29(35)34-19-16-26(30(3,4)21-34)23-12-14-25(31)15-13-23/h6,10,12-15,22,24,26-28,32H,5,7-9,11,16-21H2,1-4H3/t24?,26?,27?,28-/m1/s1
• InChIKey: SUAMIXOXKLQSPT-DABMGLFZSA-N
• XLogP: 6.12
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.17
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one?

The IUPAC name of (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one (CID 58457763) is (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one.

What is the SMILES notation for (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one?

The canonical SMILES for (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one is CC(C)[C@@H](NCC(C1C=CCCC1)N1CCCC1)C(=O)N1CCC(c2ccc(Cl)cc2)C(C)(C)C1.

What is the InChIKey of (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one?

The InChIKey is SUAMIXOXKLQSPT-DABMGLFZSA-N. The full InChI is InChI=1S/C30H46ClN3O/c1-22(2)28(32-20-27(33-17-8-9-18-33)24-10-6-5-7-11-24)29(35)34-19-16-26(30(3,4)21-34)23-12-14-25(31)15-13-23/h6,10,12-15,22,24,26-28,32H,5,7-9,11,16-21H2,1-4H3/t24?,26?,27?,28-/m1/s1.

What are the key properties of (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one?

(2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one has a molecular weight of 500.17 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-2-[(2-cyclohex-2-en-1-yl-2-pyrrolidin-1-ylethyl)amino]-3-methylbutan-1-one is sourced from PubChem (CID 58457763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).