N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

C30H27N3O5 — CID 3795667

About N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide

N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (PubChem CID 3795667) has the molecular formula C30H27N3O5 and a molecular weight of 509.56 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

Molecular Properties

• Compound Name: N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• PubChem CID: 3795667
• Molecular Formula: C30H27N3O5
• Molecular Weight: 509.56 g/mol
• Exact Mass: 509.20
• IUPAC Name: N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)C2C3C(=O)N(c4ccc(C)cc4)C(=O)C3C3C=Cc4ccccc4N32)c1
• InChI: InChI=1S/C30H27N3O5/c1-17-8-11-19(12-9-17)32-29(35)25-23-14-10-18-6-4-5-7-22(18)33(23)27(26(25)30(32)36)28(34)31-21-16-20(37-2)13-15-24(21)38-3/h4-16,23,25-27H,1-3H3,(H,31,34)
• InChIKey: GHOAGIRRPXCCQS-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.56
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The IUPAC name of N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide (CID 3795667) is N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide.

What is the SMILES notation for N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The canonical SMILES for N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is COc1ccc(OC)c(NC(=O)C2C3C(=O)N(c4ccc(C)cc4)C(=O)C3C3C=Cc4ccccc4N32)c1.

What is the InChIKey of N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

The InChIKey is GHOAGIRRPXCCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O5/c1-17-8-11-19(12-9-17)32-29(35)25-23-14-10-18-6-4-5-7-22(18)33(23)27(26(25)30(32)36)28(34)31-21-16-20(37-2)13-15-24(21)38-3/h4-16,23,25-27H,1-3H3,(H,31,34).

What are the key properties of N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide?

N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide has a molecular weight of 509.56 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,5-dimethoxyphenyl)-13-(4-methylphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carboxamide is sourced from PubChem (CID 3795667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).