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

C33H31N3O7 — CID 136717917

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

(4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one (PubChem CID 136717917) has the molecular formula C33H31N3O7 and a molecular weight of 581.63 g/mol. Its IUPAC name is (4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one.

Molecular Properties

• Compound Name: (4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one
• PubChem CID: 136717917
• Molecular Formula: C33H31N3O7
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.22
• IUPAC Name: (4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccc(OC)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1c1ccc([N+](=O)[O-])cc1C
• InChI: InChI=1S/C33H31N3O7/c1-18-13-21(36(39)40)8-11-23(18)35-24-15-33(2,3)16-25(37)29(24)28(20-7-12-26-27(14-20)43-17-42-26)30(32(35)34)31(38)19-5-9-22(41-4)10-6-19/h5-14,28,34,38H,15-17H2,1-4H3/b31-30?,34-32-/t28-/m1/s1
• InChIKey: QRQAZAROQOZLTB-RSQGBJKISA-N
• XLogP: 6.83
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of (4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one (CID 136717917) is (4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one.

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

The canonical SMILES for (4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one is [H]/N=C1/C(=C(O)c2ccc(OC)cc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1c1ccc([N+](=O)[O-])cc1C.

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

The InChIKey is QRQAZAROQOZLTB-RSQGBJKISA-N. The full InChI is InChI=1S/C33H31N3O7/c1-18-13-21(36(39)40)8-11-23(18)35-24-15-33(2,3)16-25(37)29(24)28(20-7-12-26-27(14-20)43-17-42-26)30(32(35)34)31(38)19-5-9-22(41-4)10-6-19/h5-14,28,34,38H,15-17H2,1-4H3/b31-30?,34-32-/t28-/m1/s1.

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

(4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one has a molecular weight of 581.63 g/mol, XLogP of 6.83, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(1,3-benzodioxol-5-yl)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-imino-7,7-dimethyl-1-(2-methyl-4-nitrophenyl)-6,8-dihydro-4H-quinolin-5-one is sourced from PubChem (CID 136717917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).