11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C32H32N4O4 — CID 3521824

About 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3521824) has the molecular formula C32H32N4O4 and a molecular weight of 536.63 g/mol. Its IUPAC name is 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 3521824
• Molecular Formula: C32H32N4O4
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.24
• IUPAC Name: 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CC3CC(C2)c2cccc(=O)n2C3)c1O
• InChI: InChI=1S/C32H32N4O4/c1-4-20-13-22-30(39)28(32-33-24-8-5-6-9-26(24)34(32)3)18(2)40-31(22)23(29(20)38)17-35-14-19-12-21(16-35)25-10-7-11-27(37)36(25)15-19/h5-11,13,19,21,38H,4,12,14-17H2,1-3H3
• InChIKey: KDSAZIRPLGEFTR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 93.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3521824) is 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(CN2CC3CC(C2)c2cccc(=O)n2C3)c1O.

What is the InChIKey of 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is KDSAZIRPLGEFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N4O4/c1-4-20-13-22-30(39)28(32-33-24-8-5-6-9-26(24)34(32)3)18(2)40-31(22)23(29(20)38)17-35-14-19-12-21(16-35)25-10-7-11-27(37)36(25)15-19/h5-11,13,19,21,38H,4,12,14-17H2,1-3H3.

What are the key properties of 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 536.63 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[6-ethyl-7-hydroxy-2-methyl-3-(1-methylbenzimidazol-2-yl)-4-oxochromen-8-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3521824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).