6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide

C31H29N5O3 — CID 177320073

About 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide

6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (PubChem CID 177320073) has the molecular formula C31H29N5O3 and a molecular weight of 519.61 g/mol. Its IUPAC name is 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
• PubChem CID: 177320073
• Molecular Formula: C31H29N5O3
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.23
• IUPAC Name: 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
• SMILES: Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)NCCCc4ncc(C)o4)cc3)c2c1
• InChI: InChI=1S/C31H29N5O3/c1-19-14-20(2)29-25(15-19)26(16-27(36-29)23-6-4-12-32-18-23)31(38)35-24-10-8-22(9-11-24)30(37)33-13-5-7-28-34-17-21(3)39-28/h4,6,8-12,14-18H,5,7,13H2,1-3H3,(H,33,37)(H,35,38)
• InChIKey: VRSOZMMYIUMSIE-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 110.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
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 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?

The IUPAC name of 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide (CID 177320073) is 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide.

What is the SMILES notation for 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?

The canonical SMILES for 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is Cc1cc(C)c2nc(-c3cccnc3)cc(C(=O)Nc3ccc(C(=O)NCCCc4ncc(C)o4)cc3)c2c1.

What is the InChIKey of 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?

The InChIKey is VRSOZMMYIUMSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O3/c1-19-14-20(2)29-25(15-19)26(16-27(36-29)23-6-4-12-32-18-23)31(38)35-24-10-8-22(9-11-24)30(37)33-13-5-7-28-34-17-21(3)39-28/h4,6,8-12,14-18H,5,7,13H2,1-3H3,(H,33,37)(H,35,38).

What are the key properties of 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide?

6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide is sourced from PubChem (CID 177320073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).