4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

C31H30N4O6 — CID 4749027

About 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4749027) has the molecular formula C31H30N4O6 and a molecular weight of 554.60 g/mol. Its IUPAC name is 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 4749027
• Molecular Formula: C31H30N4O6
• Molecular Weight: 554.60 g/mol
• Exact Mass: 554.22
• IUPAC Name: 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccc(C2C(C(=O)Nc3ncccc3C)=C(C)NC3=CCCC(=O)C32)cc1COc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C31H30N4O6/c1-18-8-7-15-32-30(18)34-31(37)27-19(2)33-22-9-6-11-24(36)29(22)28(27)20-13-14-25(40-3)21(16-20)17-41-26-12-5-4-10-23(26)35(38)39/h4-5,7-10,12-16,28-29,33H,6,11,17H2,1-3H3,(H,32,34,37)
• InChIKey: YCLKWGMWZOGGRF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 132.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.60
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (CID 4749027) is 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is COc1ccc(C2C(C(=O)Nc3ncccc3C)=C(C)NC3=CCCC(=O)C32)cc1COc1ccccc1[N+](=O)[O-].

What is the InChIKey of 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is YCLKWGMWZOGGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O6/c1-18-8-7-15-32-30(18)34-31(37)27-19(2)33-22-9-6-11-24(36)29(22)28(27)20-13-14-25(40-3)21(16-20)17-41-26-12-5-4-10-23(26)35(38)39/h4-5,7-10,12-16,28-29,33H,6,11,17H2,1-3H3,(H,32,34,37).

What are the key properties of 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?

4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 554.60 g/mol, XLogP of 5.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4749027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).