6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide

C27H34N4O4S — CID 20968612

About 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide

6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide (PubChem CID 20968612) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide
• PubChem CID: 20968612
• Molecular Formula: C27H34N4O4S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.23
• IUPAC Name: 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide
• SMILES: CC1CCN(S(=O)(=O)c2ccc3nc(-c4ccccn4)cc(C(=O)NCCCOC(C)C)c3c2)CC1
• InChI: InChI=1S/C27H34N4O4S/c1-19(2)35-16-6-13-29-27(32)23-18-26(25-7-4-5-12-28-25)30-24-9-8-21(17-22(23)24)36(33,34)31-14-10-20(3)11-15-31/h4-5,7-9,12,17-20H,6,10-11,13-16H2,1-3H3,(H,29,32)
• InChIKey: XBRPUFYRPJXIKR-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide?

The IUPAC name of 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide (CID 20968612) is 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide.

What is the SMILES notation for 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide?

The canonical SMILES for 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide is CC1CCN(S(=O)(=O)c2ccc3nc(-c4ccccn4)cc(C(=O)NCCCOC(C)C)c3c2)CC1.

What is the InChIKey of 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide?

The InChIKey is XBRPUFYRPJXIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-19(2)35-16-6-13-29-27(32)23-18-26(25-7-4-5-12-28-25)30-24-9-8-21(17-22(23)24)36(33,34)31-14-10-20(3)11-15-31/h4-5,7-9,12,17-20H,6,10-11,13-16H2,1-3H3,(H,29,32).

What are the key properties of 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide?

6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide has a molecular weight of 510.66 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-methylpiperidin-1-yl)sulfonyl-N-(3-propan-2-yloxypropyl)-2-pyridin-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 20968612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).