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

C23H22BrN3O4 — CID 1230404

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

(4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 1230404) has the molecular formula C23H22BrN3O4 and a molecular weight of 484.35 g/mol. Its IUPAC name is (4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 1230404
• Molecular Formula: C23H22BrN3O4
• Molecular Weight: 484.35 g/mol
• Exact Mass: 483.08
• IUPAC Name: (4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1cc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)ccc1O
• InChI: InChI=1S/C23H22BrN3O4/c1-12-20(23(30)27-19-9-7-14(24)11-25-19)21(13-6-8-16(28)18(10-13)31-2)22-15(26-12)4-3-5-17(22)29/h6-11,21,26,28H,3-5H2,1-2H3,(H,25,27,30)/t21-/m1/s1
• InChIKey: XKSICAAWWRMEKW-OAQYLSRUSA-N
• XLogP: 4.16
• TPSA: 100.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.35
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 1230404) is (4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

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

The canonical SMILES for (4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1cc([C@@H]2C(C(=O)Nc3ccc(Br)cn3)=C(C)NC3=C2C(=O)CCC3)ccc1O.

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

The InChIKey is XKSICAAWWRMEKW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H22BrN3O4/c1-12-20(23(30)27-19-9-7-14(24)11-25-19)21(13-6-8-16(28)18(10-13)31-2)22-15(26-12)4-3-5-17(22)29/h6-11,21,26,28H,3-5H2,1-2H3,(H,25,27,30)/t21-/m1/s1.

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

(4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 484.35 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-N-(5-bromo-2-pyridinyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 1230404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).