N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide

C32H34N4O8S — CID 46370041

About N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (PubChem CID 46370041) has the molecular formula C32H34N4O8S and a molecular weight of 634.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
• PubChem CID: 46370041
• Molecular Formula: C32H34N4O8S
• Molecular Weight: 634.71 g/mol
• Exact Mass: 634.21
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
• SMILES: COc1ccc(CCNC(=O)CCCCCn2c(SCc3cccc([N+](=O)[O-])c3)nc3cc4c(cc3c2=O)OCO4)cc1OC
• InChI: InChI=1S/C32H34N4O8S/c1-41-26-11-10-21(16-27(26)42-2)12-13-33-30(37)9-4-3-5-14-35-31(38)24-17-28-29(44-20-43-28)18-25(24)34-32(35)45-19-22-7-6-8-23(15-22)36(39)40/h6-8,10-11,15-18H,3-5,9,12-14,19-20H2,1-2H3,(H,33,37)
• InChIKey: PGFVYOFXZXHUJP-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 144.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	634.71
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (CID 46370041) is N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is COc1ccc(CCNC(=O)CCCCCn2c(SCc3cccc([N+](=O)[O-])c3)nc3cc4c(cc3c2=O)OCO4)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The InChIKey is PGFVYOFXZXHUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O8S/c1-41-26-11-10-21(16-27(26)42-2)12-13-33-30(37)9-4-3-5-14-35-31(38)24-17-28-29(44-20-43-28)18-25(24)34-32(35)45-19-22-7-6-8-23(15-22)36(39)40/h6-8,10-11,15-18H,3-5,9,12-14,19-20H2,1-2H3,(H,33,37).

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide has a molecular weight of 634.71 g/mol, XLogP of 5.26, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is sourced from PubChem (CID 46370041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).