N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide

C30H39N5O3S — CID 53204657

About N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide

N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 53204657) has the molecular formula C30H39N5O3S and a molecular weight of 549.74 g/mol. Its IUPAC name is N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide
• PubChem CID: 53204657
• Molecular Formula: C30H39N5O3S
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.28
• IUPAC Name: N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide
• SMILES: CC1CCN(S(=O)(=O)c2ccc3nc(-c4cccnc4)cc(C(=O)NCCCN4CCCC(C)C4)c3c2)CC1
• InChI: InChI=1S/C30H39N5O3S/c1-22-10-16-35(17-11-22)39(37,38)25-8-9-28-26(18-25)27(19-29(33-28)24-7-3-12-31-20-24)30(36)32-13-5-15-34-14-4-6-23(2)21-34/h3,7-9,12,18-20,22-23H,4-6,10-11,13-17,21H2,1-2H3,(H,32,36)
• InChIKey: LKMGJNCHFHNPQH-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	4.57
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 N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide?

The IUPAC name of N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide (CID 53204657) is N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide.

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

The canonical SMILES for N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide is CC1CCN(S(=O)(=O)c2ccc3nc(-c4cccnc4)cc(C(=O)NCCCN4CCCC(C)C4)c3c2)CC1.

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

The InChIKey is LKMGJNCHFHNPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N5O3S/c1-22-10-16-35(17-11-22)39(37,38)25-8-9-28-26(18-25)27(19-29(33-28)24-7-3-12-31-20-24)30(36)32-13-5-15-34-14-4-6-23(2)21-34/h3,7-9,12,18-20,22-23H,4-6,10-11,13-17,21H2,1-2H3,(H,32,36).

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

N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 549.74 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-methylpiperidin-1-yl)propyl]-6-(4-methylpiperidin-1-yl)sulfonyl-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 53204657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).