(3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one

C35H37N3O8 — CID 135673908

About (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one

(3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one (PubChem CID 135673908) has the molecular formula C35H37N3O8 and a molecular weight of 627.69 g/mol. Its IUPAC name is (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 135673908
• Molecular Formula: C35H37N3O8
• Molecular Weight: 627.69 g/mol
• Exact Mass: 627.26
• IUPAC Name: (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1C(=C(/O)c2ccc(OC)cc2)/[C@H](c2cc(OC)c(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N/1c1cc([N+](=O)[O-])ccc1C
• InChI: InChI=1S/C35H37N3O8/c1-19-8-11-22(38(41)42)16-24(19)37-25-17-35(2,3)18-26(39)30(25)29(21-14-27(44-5)33(46-7)28(15-21)45-6)31(34(37)36)32(40)20-9-12-23(43-4)13-10-20/h8-16,29,36,40H,17-18H2,1-7H3/b32-31+,36-34-/t29-/m1/s1
• InChIKey: SSUOPQKASXLBPX-IIPJNASSSA-N
• XLogP: 7.13
• TPSA: 144.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one?

The IUPAC name of (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one (CID 135673908) is (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one.

What is the SMILES notation for (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one?

The canonical SMILES for (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1C(=C(/O)c2ccc(OC)cc2)/[C@H](c2cc(OC)c(OC)c(OC)c2)C2=C(CC(C)(C)CC2=O)N/1c1cc([N+](=O)[O-])ccc1C.

What is the InChIKey of (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one?

The InChIKey is SSUOPQKASXLBPX-IIPJNASSSA-N. The full InChI is InChI=1S/C35H37N3O8/c1-19-8-11-22(38(41)42)16-24(19)37-25-17-35(2,3)18-26(39)30(25)29(21-14-27(44-5)33(46-7)28(15-21)45-6)31(34(37)36)32(40)20-9-12-23(43-4)13-10-20/h8-16,29,36,40H,17-18H2,1-7H3/b32-31+,36-34-/t29-/m1/s1.

What are the key properties of (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one?

(3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 627.69 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,4S)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-5-nitrophenyl)-4-(3,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 135673908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).