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

C32H33N3O3S — CID 4750062

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

4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 4750062) has the molecular formula C32H33N3O3S and a molecular weight of 539.70 g/mol. Its IUPAC name is 4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]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-[(4-methylphenyl)sulfanylmethyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 4750062
• Molecular Formula: C32H33N3O3S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.22
• IUPAC Name: 4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]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)cc1CSc1ccc(C)cc1
• InChI: InChI=1S/C32H33N3O3S/c1-19-10-13-24(14-11-19)39-18-23-17-22(12-15-27(23)38-4)29-28(32(37)35-31-20(2)7-6-16-33-31)21(3)34-25-8-5-9-26(36)30(25)29/h6-8,10-17,29-30,34H,5,9,18H2,1-4H3,(H,33,35,37)
• InChIKey: PGAONVIDBHYDAV-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]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-[(4-methylphenyl)sulfanylmethyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide (CID 4750062) is 4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]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-[(4-methylphenyl)sulfanylmethyl]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-[(4-methylphenyl)sulfanylmethyl]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)cc1CSc1ccc(C)cc1.

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

The InChIKey is PGAONVIDBHYDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O3S/c1-19-10-13-24(14-11-19)39-18-23-17-22(12-15-27(23)38-4)29-28(32(37)35-31-20(2)7-6-16-33-31)21(3)34-25-8-5-9-26(36)30(25)29/h6-8,10-17,29-30,34H,5,9,18H2,1-4H3,(H,33,35,37).

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

4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 539.70 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 4750062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).