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

C21H19BrN4O2 — CID 92844182

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

(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 92844182) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 92844182
• Molecular Formula: C21H19BrN4O2
• Molecular Weight: 439.31 g/mol
• Exact Mass: 438.07
• IUPAC Name: (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1
• InChI: InChI=1S/C21H19BrN4O2/c1-12-18(21(28)26-17-8-7-14(22)11-24-17)19(13-4-3-9-23-10-13)20-15(25-12)5-2-6-16(20)27/h3-4,7-11,19,25H,2,5-6H2,1H3,(H,24,26,28)/t19-/m1/s1
• InChIKey: AYSMOKZGAQVJIW-LJQANCHMSA-N
• XLogP: 3.85
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.31
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 92844182) is (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1.

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

The InChIKey is AYSMOKZGAQVJIW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c1-12-18(21(28)26-17-8-7-14(22)11-24-17)19(13-4-3-9-23-10-13)20-15(25-12)5-2-6-16(20)27/h3-4,7-11,19,25H,2,5-6H2,1H3,(H,24,26,28)/t19-/m1/s1.

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

(4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 439.31 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(5-bromo-2-pyridinyl)-2-methyl-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 92844182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).