2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C28H36Cl2N4O3 — CID 146316172

About 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 146316172) has the molecular formula C28H36Cl2N4O3 and a molecular weight of 547.53 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 146316172
• Molecular Formula: C28H36Cl2N4O3
• Molecular Weight: 547.53 g/mol
• Exact Mass: 546.22
• IUPAC Name: 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C3(c4ccccc4Cl)CCCO3)CC2)nc1Cl
• InChI: InChI=1S/C28H36Cl2N4O3/c1-32(2)26(35)21-11-12-24(31-25(21)30)34-17-13-20(14-18-34)8-6-16-33(3)27(36)28(15-7-19-37-28)22-9-4-5-10-23(22)29/h4-5,9-12,20H,6-8,13-19H2,1-3H3
• InChIKey: RNXFUIIMVRSBEO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.53
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
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-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 146316172) is 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1ccc(N2CCC(CCCN(C)C(=O)C3(c4ccccc4Cl)CCCO3)CC2)nc1Cl.

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

The InChIKey is RNXFUIIMVRSBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N4O3/c1-32(2)26(35)21-11-12-24(31-25(21)30)34-17-13-20(14-18-34)8-6-16-33(3)27(36)28(15-7-19-37-28)22-9-4-5-10-23(22)29/h4-5,9-12,20H,6-8,13-19H2,1-3H3.

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

2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 547.53 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[3-[[2-(2-chlorophenyl)oxolane-2-carbonyl]-methylamino]propyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 146316172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).