N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

C27H23BrN4O2 — CID 4748751

About N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide

N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4748751) has the molecular formula C27H23BrN4O2 and a molecular weight of 515.41 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 4748751
• Molecular Formula: C27H23BrN4O2
• Molecular Weight: 515.41 g/mol
• Exact Mass: 514.10
• IUPAC Name: N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Br)cn2)C(c2ccccn2)C2C(=O)CC(c3ccccc3)C=C2N1
• InChI: InChI=1S/C27H23BrN4O2/c1-16-24(27(34)32-23-11-10-19(28)15-30-23)26(20-9-5-6-12-29-20)25-21(31-16)13-18(14-22(25)33)17-7-3-2-4-8-17/h2-13,15,18,25-26,31H,14H2,1H3,(H,30,32,34)
• InChIKey: PGPHDGYLIVMGLP-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.41
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (CID 4748751) is N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cn2)C(c2ccccn2)C2C(=O)CC(c3ccccc3)C=C2N1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is PGPHDGYLIVMGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrN4O2/c1-16-24(27(34)32-23-11-10-19(28)15-30-23)26(20-9-5-6-12-29-20)25-21(31-16)13-18(14-22(25)33)17-7-3-2-4-8-17/h2-13,15,18,25-26,31H,14H2,1H3,(H,30,32,34).

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

N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 515.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-2-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4748751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).