2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C29H39ClN4O4 — CID 161418409

About 2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 161418409) has the molecular formula C29H39ClN4O4 and a molecular weight of 543.11 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 161418409
• Molecular Formula: C29H39ClN4O4
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.27
• IUPAC Name: 2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: COc1cccc([C@@](C)(O)C(=O)N(C)CC2CC(C3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)C2)c1
• InChI: InChI=1S/C29H39ClN4O4/c1-29(37,22-7-6-8-23(17-22)38-5)28(36)33(4)18-19-15-21(16-19)20-11-13-34(14-12-20)25-10-9-24(26(30)31-25)27(35)32(2)3/h6-10,17,19-21,37H,11-16,18H2,1-5H3/t19?,21?,29-/m1/s1
• InChIKey: DGUKXEQMXBYEMB-VOLFVVBRSA-N
• XLogP: 4.05
• TPSA: 86.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 161418409) is 2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is COc1cccc([C@@](C)(O)C(=O)N(C)CC2CC(C3CCN(c4ccc(C(=O)N(C)C)c(Cl)n4)CC3)C2)c1.

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

The InChIKey is DGUKXEQMXBYEMB-VOLFVVBRSA-N. The full InChI is InChI=1S/C29H39ClN4O4/c1-29(37,22-7-6-8-23(17-22)38-5)28(36)33(4)18-19-15-21(16-19)20-11-13-34(14-12-20)25-10-9-24(26(30)31-25)27(35)32(2)3/h6-10,17,19-21,37H,11-16,18H2,1-5H3/t19?,21?,29-/m1/s1.

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

2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 543.11 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-[4-[3-[[[(2R)-2-hydroxy-2-(3-methoxyphenyl)propanoyl]-methylamino]methyl]cyclobutyl]piperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 161418409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).