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

C28H32N4O8S — CID 5323199

About N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-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-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (PubChem CID 5323199) has the molecular formula C28H32N4O8S and a molecular weight of 584.65 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-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-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
• PubChem CID: 5323199
• Molecular Formula: C28H32N4O8S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
• SMILES: COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc2c(c1)OCO2)OCO3
• InChI: InChI=1S/C28H32N4O8S/c1-36-10-8-29-26(34)15-41-28-31-20-13-24-23(39-17-40-24)12-19(20)27(35)32(28)9-4-2-3-5-25(33)30-14-18-6-7-21-22(11-18)38-16-37-21/h6-7,11-13H,2-5,8-10,14-17H2,1H3,(H,29,34)(H,30,33)
• InChIKey: WHDQJPYVQJLXOQ-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 139.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-methoxyethylamino)-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-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (CID 5323199) is N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-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-methoxyethylamino)-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-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is COCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCCCC(=O)NCc1ccc2c(c1)OCO2)OCO3.

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

The InChIKey is WHDQJPYVQJLXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O8S/c1-36-10-8-29-26(34)15-41-28-31-20-13-24-23(39-17-40-24)12-19(20)27(35)32(28)9-4-2-3-5-25(33)30-14-18-6-7-21-22(11-18)38-16-37-21/h6-7,11-13H,2-5,8-10,14-17H2,1H3,(H,29,34)(H,30,33).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-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-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide has a molecular weight of 584.65 g/mol, XLogP of 2.59, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-6-[6-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanyl-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is sourced from PubChem (CID 5323199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).