2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide

C28H33N7O2 — CID 138525705

About 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide

2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (PubChem CID 138525705) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
• PubChem CID: 138525705
• Molecular Formula: C28H33N7O2
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.27
• IUPAC Name: 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide
• SMILES: COCCC[C@@H]1CCCN1c1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1
• InChI: InChI=1S/C28H33N7O2/c1-19(2)35-18-29-33-27(35)23-9-4-10-25(30-23)32-28(36)21-12-11-20-13-14-26(31-24(20)17-21)34-15-5-7-22(34)8-6-16-37-3/h4,9-14,17-19,22H,5-8,15-16H2,1-3H3,(H,30,32,36)/t22-/m0/s1
• InChIKey: IFWPIXYGTSRTBC-QFIPXVFZSA-N
• XLogP: 5.12
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?

The IUPAC name of 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide (CID 138525705) is 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide.

What is the SMILES notation for 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?

The canonical SMILES for 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is COCCC[C@@H]1CCCN1c1ccc2ccc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)cc2n1.

What is the InChIKey of 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?

The InChIKey is IFWPIXYGTSRTBC-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-19(2)35-18-29-33-27(35)23-9-4-10-25(30-23)32-28(36)21-12-11-20-13-14-26(31-24(20)17-21)34-15-5-7-22(34)8-6-16-37-3/h4,9-14,17-19,22H,5-8,15-16H2,1-3H3,(H,30,32,36)/t22-/m0/s1.

What are the key properties of 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide?

2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-2-(3-methoxypropyl)pyrrolidin-1-yl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]quinoline-7-carboxamide is sourced from PubChem (CID 138525705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).