(3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one

C30H29N3O2S — CID 135627196

About (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one

(3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135627196) has the molecular formula C30H29N3O2S and a molecular weight of 495.65 g/mol. Its IUPAC name is (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135627196
• Molecular Formula: C30H29N3O2S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.20
• IUPAC Name: (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccccc2)/[C@@H](c2ccc(SC)cc2)C2=C(CC(C)(C)CC2=O)N/1c1cccnc1
• InChI: InChI=1S/C30H29N3O2S/c1-30(2)16-23-26(24(34)17-30)25(19-11-13-22(36-3)14-12-19)27(28(35)20-8-5-4-6-9-20)29(31)33(23)21-10-7-15-32-18-21/h4-15,18,25,31,35H,16-17H2,1-3H3/b28-27+,31-29-/t25-/m0/s1
• InChIKey: YPBYTWLIRSKTBU-GLBXYWRQSA-N
• XLogP: 7.00
• TPSA: 77.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one (CID 135627196) is (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one.

What is the SMILES notation for (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one?

The canonical SMILES for (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccccc2)/[C@@H](c2ccc(SC)cc2)C2=C(CC(C)(C)CC2=O)N/1c1cccnc1.

What is the InChIKey of (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one?

The InChIKey is YPBYTWLIRSKTBU-GLBXYWRQSA-N. The full InChI is InChI=1S/C30H29N3O2S/c1-30(2)16-23-26(24(34)17-30)25(19-11-13-22(36-3)14-12-19)27(28(35)20-8-5-4-6-9-20)29(31)33(23)21-10-7-15-32-18-21/h4-15,18,25,31,35H,16-17H2,1-3H3/b28-27+,31-29-/t25-/m0/s1.

What are the key properties of (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one?

(3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 495.65 g/mol, XLogP of 7.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4R)-3-[hydroxy(phenyl)methylidene]-2-imino-7,7-dimethyl-4-(4-methylsulfanylphenyl)-1-pyridin-3-yl-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135627196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).