6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide

C30H37ClN6O — CID 165042419

About 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide

6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide (PubChem CID 165042419) has the molecular formula C30H37ClN6O and a molecular weight of 533.12 g/mol. Its IUPAC name is 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide
• PubChem CID: 165042419
• Molecular Formula: C30H37ClN6O
• Molecular Weight: 533.12 g/mol
• Exact Mass: 532.27
• IUPAC Name: 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide
• SMILES: CCn1ncc(CN(C(=O)c2cc(-c3ccc(CCCNC)c(C)n3)nc3ccc(Cl)cc23)C(C)C)c1C
• InChI: InChI=1S/C30H37ClN6O/c1-7-37-21(5)23(17-33-37)18-36(19(2)3)30(38)26-16-29(35-27-13-11-24(31)15-25(26)27)28-12-10-22(20(4)34-28)9-8-14-32-6/h10-13,15-17,19,32H,7-9,14,18H2,1-6H3
• InChIKey: OINPLTSVFWDANZ-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 75.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.12
LogP ≤ 5	5.99
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-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide?

The IUPAC name of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide (CID 165042419) is 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide.

What is the SMILES notation for 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide?

The canonical SMILES for 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide is CCn1ncc(CN(C(=O)c2cc(-c3ccc(CCCNC)c(C)n3)nc3ccc(Cl)cc23)C(C)C)c1C.

What is the InChIKey of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide?

The InChIKey is OINPLTSVFWDANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN6O/c1-7-37-21(5)23(17-33-37)18-36(19(2)3)30(38)26-16-29(35-27-13-11-24(31)15-25(26)27)28-12-10-22(20(4)34-28)9-8-14-32-6/h10-13,15-17,19,32H,7-9,14,18H2,1-6H3.

What are the key properties of 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide?

6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide has a molecular weight of 533.12 g/mol, XLogP of 5.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-2-[6-methyl-5-[3-(methylamino)propyl]-2-pyridinyl]-N-propan-2-ylquinoline-4-carboxamide is sourced from PubChem (CID 165042419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).