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

C30H30N4O7S — CID 46369988

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

N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (PubChem CID 46369988) has the molecular formula C30H30N4O7S and a molecular weight of 590.66 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

Molecular Properties

• Compound Name: N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
• PubChem CID: 46369988
• Molecular Formula: C30H30N4O7S
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.18
• IUPAC Name: N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide
• SMILES: COc1ccc(CNC(=O)CCCCCn2c(SCc3cccc([N+](=O)[O-])c3)nc3cc4c(cc3c2=O)OCO4)cc1
• InChI: InChI=1S/C30H30N4O7S/c1-39-23-11-9-20(10-12-23)17-31-28(35)8-3-2-4-13-33-29(36)24-15-26-27(41-19-40-26)16-25(24)32-30(33)42-18-21-6-5-7-22(14-21)34(37)38/h5-7,9-12,14-16H,2-4,8,13,17-19H2,1H3,(H,31,35)
• InChIKey: FSIHUHBAPWWRAC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 134.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide?

The IUPAC name of N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide (CID 46369988) is N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide.

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

The canonical SMILES for N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is COc1ccc(CNC(=O)CCCCCn2c(SCc3cccc([N+](=O)[O-])c3)nc3cc4c(cc3c2=O)OCO4)cc1.

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

The InChIKey is FSIHUHBAPWWRAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7S/c1-39-23-11-9-20(10-12-23)17-31-28(35)8-3-2-4-13-33-29(36)24-15-26-27(41-19-40-26)16-25(24)32-30(33)42-18-21-6-5-7-22(14-21)34(37)38/h5-7,9-12,14-16H,2-4,8,13,17-19H2,1H3,(H,31,35).

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

N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide has a molecular weight of 590.66 g/mol, XLogP of 5.21, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methoxyphenyl)methyl]-6-[6-[(3-nitrophenyl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]hexanamide is sourced from PubChem (CID 46369988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).