N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide

C33H34N4O9S — CID 46370027

About N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide

N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (PubChem CID 46370027) has the molecular formula C33H34N4O9S and a molecular weight of 662.72 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
• PubChem CID: 46370027
• Molecular Formula: C33H34N4O9S
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.20
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
• SMILES: COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCCCC(=O)NCc2ccc3c(c2)OCO3)OCO4)c(OC)c1
• InChI: InChI=1S/C33H34N4O9S/c1-41-21-8-9-23(26(13-21)42-2)35-31(39)17-47-33-36-24-15-29-28(45-19-46-29)14-22(24)32(40)37(33)11-5-3-4-6-30(38)34-16-20-7-10-25-27(12-20)44-18-43-25/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,34,38)(H,35,39)
• InChIKey: BSIPATKCAQKMKW-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 148.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (CID 46370027) is N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is COc1ccc(NC(=O)CSc2nc3cc4c(cc3c(=O)n2CCCCCC(=O)NCc2ccc3c(c2)OCO3)OCO4)c(OC)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The InChIKey is BSIPATKCAQKMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O9S/c1-41-21-8-9-23(26(13-21)42-2)35-31(39)17-47-33-36-24-15-29-28(45-19-46-29)14-22(24)32(40)37(33)11-5-3-4-6-30(38)34-16-20-7-10-25-27(12-20)44-18-43-25/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,34,38)(H,35,39).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide has a molecular weight of 662.72 g/mol, XLogP of 4.48, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is sourced from PubChem (CID 46370027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).