methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

C29H25N3O6 — CID 42155498

About methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate

methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate (PubChem CID 42155498) has the molecular formula C29H25N3O6 and a molecular weight of 511.53 g/mol. Its IUPAC name is methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• PubChem CID: 42155498
• Molecular Formula: C29H25N3O6
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.17
• IUPAC Name: methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate
• SMILES: COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)ccc3OC)N2C1=O
• InChI: InChI=1S/C29H25N3O6/c1-36-16-12-13-24(37-2)20(14-16)26-25-19(17-8-4-6-10-21(17)30-25)15-23-27(33)32(29(35)31(23)26)22-11-7-5-9-18(22)28(34)38-3/h4-14,23,26,30H,15H2,1-3H3/t23-,26+/m1/s1
• InChIKey: QANIKQTVJIEGMP-BVAGGSTKSA-N
• XLogP: 4.45
• TPSA: 101.17 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	511.53
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate?

The IUPAC name of methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate (CID 42155498) is methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate.

What is the SMILES notation for methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate?

The canonical SMILES for methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate is COC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc(OC)ccc3OC)N2C1=O.

What is the InChIKey of methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate?

The InChIKey is QANIKQTVJIEGMP-BVAGGSTKSA-N. The full InChI is InChI=1S/C29H25N3O6/c1-36-16-12-13-24(37-2)20(14-16)26-25-19(17-8-4-6-10-21(17)30-25)15-23-27(33)32(29(35)31(23)26)22-11-7-5-9-18(22)28(34)38-3/h4-14,23,26,30H,15H2,1-3H3/t23-,26+/m1/s1.

What are the key properties of methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate?

methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate has a molecular weight of 511.53 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(10S,15R)-10-(2,5-dimethoxyphenyl)-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl]benzoate is sourced from PubChem (CID 42155498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).