2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C29H39ClN4O3 — CID 134437562

About 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 134437562) has the molecular formula C29H39ClN4O3 and a molecular weight of 527.11 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 134437562
• Molecular Formula: C29H39ClN4O3
• Molecular Weight: 527.11 g/mol
• Exact Mass: 526.27
• IUPAC Name: 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(O)(c3ccccc3)C3CCC3)CC2)nc1Cl
• InChI: InChI=1S/C29H39ClN4O3/c1-32(2)27(35)24-14-15-25(31-26(24)30)34-19-16-21(17-20-34)9-8-18-33(3)28(36)29(37,23-12-7-13-23)22-10-5-4-6-11-22/h4-6,10-11,14-15,21,23,37H,7-9,12-13,16-20H2,1-3H3
• InChIKey: WIPDUCUIUQOVHA-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 76.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.11
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 134437562) is 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The canonical SMILES for 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C(O)(c3ccccc3)C3CCC3)CC2)nc1Cl.

What is the InChIKey of 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The InChIKey is WIPDUCUIUQOVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN4O3/c1-32(2)27(35)24-14-15-25(31-26(24)30)34-19-16-21(17-20-34)9-8-18-33(3)28(36)29(37,23-12-7-13-23)22-10-5-4-6-11-22/h4-6,10-11,14-15,21,23,37H,7-9,12-13,16-20H2,1-3H3.

What are the key properties of 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 527.11 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[3-[(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 134437562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).