(4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

C31H28N2O6 — CID 136768019

About (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one

(4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (PubChem CID 136768019) has the molecular formula C31H28N2O6 and a molecular weight of 524.57 g/mol. Its IUPAC name is (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

Molecular Properties

• Compound Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• PubChem CID: 136768019
• Molecular Formula: C31H28N2O6
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.19
• IUPAC Name: (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one
• SMILES: [H]/N=C1/C(=C(O)c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1c1cc(OC)ccc1OC
• InChI: InChI=1S/C31H28N2O6/c1-36-20-12-14-24(37-2)22(16-20)33-21-9-6-10-23(34)28(21)27(19-11-13-25-26(15-19)39-17-38-25)29(31(33)32)30(35)18-7-4-3-5-8-18/h3-5,7-8,11-16,27,32,35H,6,9-10,17H2,1-2H3/b30-29?,32-31-/t27-/m0/s1
• InChIKey: UJEZSDBMMRZUGB-BOQVILKSSA-N
• XLogP: 5.99
• TPSA: 101.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The IUPAC name of (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one (CID 136768019) is (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one.

What is the SMILES notation for (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The canonical SMILES for (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is [H]/N=C1/C(=C(O)c2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1c1cc(OC)ccc1OC.

What is the InChIKey of (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

The InChIKey is UJEZSDBMMRZUGB-BOQVILKSSA-N. The full InChI is InChI=1S/C31H28N2O6/c1-36-20-12-14-24(37-2)22(16-20)33-21-9-6-10-23(34)28(21)27(19-11-13-25-26(15-19)39-17-38-25)29(31(33)32)30(35)18-7-4-3-5-8-18/h3-5,7-8,11-16,27,32,35H,6,9-10,17H2,1-2H3/b30-29?,32-31-/t27-/m0/s1.

What are the key properties of (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one?

(4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one has a molecular weight of 524.57 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(1,3-benzodioxol-5-yl)-1-(2,5-dimethoxyphenyl)-3-[hydroxy(phenyl)methylidene]-2-imino-4,6,7,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 136768019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).