N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

C26H22N6O6 — CID 3895433

About N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide

N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (PubChem CID 3895433) has the molecular formula C26H22N6O6 and a molecular weight of 514.50 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
• PubChem CID: 3895433
• Molecular Formula: C26H22N6O6
• Molecular Weight: 514.50 g/mol
• Exact Mass: 514.16
• IUPAC Name: N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
• SMILES: COc1cc([N+](=O)[O-])cc2cc(C(=O)NN=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)oc12
• InChI: InChI=1S/C26H22N6O6/c1-14-9-18(15(2)30(14)31-16(3)28-21-8-6-5-7-20(21)26(31)34)13-27-29-25(33)23-11-17-10-19(32(35)36)12-22(37-4)24(17)38-23/h5-13H,1-4H3,(H,29,33)
• InChIKey: WIXOXMZSRLVPTH-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 146.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.50
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?

The IUPAC name of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide (CID 3895433) is N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is COc1cc([N+](=O)[O-])cc2cc(C(=O)NN=Cc3cc(C)n(-n4c(C)nc5ccccc5c4=O)c3C)oc12.

What is the InChIKey of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?

The InChIKey is WIXOXMZSRLVPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O6/c1-14-9-18(15(2)30(14)31-16(3)28-21-8-6-5-7-20(21)26(31)34)13-27-29-25(33)23-11-17-10-19(32(35)36)12-22(37-4)24(17)38-23/h5-13H,1-4H3,(H,29,33).

What are the key properties of N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide?

N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide has a molecular weight of 514.50 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,5-dimethyl-1-(2-methyl-4-oxoquinazolin-3-yl)pyrrol-3-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 3895433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).