2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

C25H39ClN4O3 — CID 166750695

About 2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide

2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 166750695) has the molecular formula C25H39ClN4O3 and a molecular weight of 479.07 g/mol. Its IUPAC name is 2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• PubChem CID: 166750695
• Molecular Formula: C25H39ClN4O3
• Molecular Weight: 479.07 g/mol
• Exact Mass: 478.27
• IUPAC Name: 2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide
• SMILES: CC[C@@]1(C(=O)N(C)CCCC2(C)CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)CCCO1
• InChI: InChI=1S/C25H39ClN4O3/c1-6-25(12-8-18-33-25)23(32)29(5)15-7-11-24(2)13-16-30(17-14-24)20-10-9-19(21(26)27-20)22(31)28(3)4/h9-10H,6-8,11-18H2,1-5H3/t25-/m0/s1
• InChIKey: OIEDUAYLBORVCD-VWLOTQADSA-N
• XLogP: 4.24
• TPSA: 65.98 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.07
LogP ≤ 5	4.24
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-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide?

The IUPAC name of 2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide (CID 166750695) is 2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide.

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

The canonical SMILES for 2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is CC[C@@]1(C(=O)N(C)CCCC2(C)CCN(c3ccc(C(=O)N(C)C)c(Cl)n3)CC2)CCCO1.

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

The InChIKey is OIEDUAYLBORVCD-VWLOTQADSA-N. The full InChI is InChI=1S/C25H39ClN4O3/c1-6-25(12-8-18-33-25)23(32)29(5)15-7-11-24(2)13-16-30(17-14-24)20-10-9-19(21(26)27-20)22(31)28(3)4/h9-10H,6-8,11-18H2,1-5H3/t25-/m0/s1.

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

2-chloro-6-[4-[3-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 479.07 g/mol, XLogP of 4.24, 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-[[(2S)-2-ethyloxolane-2-carbonyl]-methylamino]propyl]-4-methylpiperidin-1-yl]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 166750695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).