N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C22H18BrClN4O4 — CID 4989523

About N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4989523) has the molecular formula C22H18BrClN4O4 and a molecular weight of 517.77 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 4989523
• Molecular Formula: C22H18BrClN4O4
• Molecular Weight: 517.77 g/mol
• Exact Mass: 516.02
• IUPAC Name: N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Br)cn2)C(c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C22H18BrClN4O4/c1-11-19(22(30)27-18-8-5-12(23)10-25-18)20(21-16(26-11)3-2-4-17(21)29)14-9-13(28(31)32)6-7-15(14)24/h5-10,20,26H,2-4H2,1H3,(H,25,27,30)
• InChIKey: GEKMZCFRULZIGM-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 114.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.77
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 4989523) is N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cn2)C(c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is GEKMZCFRULZIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrClN4O4/c1-11-19(22(30)27-18-8-5-12(23)10-25-18)20(21-16(26-11)3-2-4-17(21)29)14-9-13(28(31)32)6-7-15(14)24/h5-10,20,26H,2-4H2,1H3,(H,25,27,30).

What are the key properties of N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 517.77 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-4-(2-chloro-5-nitrophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4989523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).