(4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one

C30H27N3O5 — CID 136897352

About (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one

(4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 136897352) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 136897352
• Molecular Formula: C30H27N3O5
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccc(C)cc2)[C@@H](c2ccc(OC)cc2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C30H27N3O5/c1-18-6-8-20(9-7-18)29(35)28-26(19-10-16-23(38-2)17-11-19)27-24(4-3-5-25(27)34)32(30(28)31)21-12-14-22(15-13-21)33(36)37/h6-17,26,31,35H,3-5H2,1-2H3/b29-28?,31-30-/t26-/m0/s1
• InChIKey: ASORLOUDZRTZQE-JYGOVJKDSA-N
• XLogP: 6.47
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one (CID 136897352) is (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one.

What is the SMILES notation for (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The canonical SMILES for (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1/C(=C(O)c2ccc(C)cc2)[C@@H](c2ccc(OC)cc2)C2=C(CCCC2=O)N1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is ASORLOUDZRTZQE-JYGOVJKDSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-18-6-8-20(9-7-18)29(35)28-26(19-10-16-23(38-2)17-11-19)27-24(4-3-5-25(27)34)32(30(28)31)21-12-14-22(15-13-21)33(36)37/h6-17,26,31,35H,3-5H2,1-2H3/b29-28?,31-30-/t26-/m0/s1.

What are the key properties of (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one?

(4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 509.56 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[hydroxy-(4-methylphenyl)methylidene]-2-imino-4-(4-methoxyphenyl)-1-(4-nitrophenyl)-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 136897352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).