10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide

C33H37N3O3 — CID 139811262

About 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide

10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide (PubChem CID 139811262) has the molecular formula C33H37N3O3 and a molecular weight of 523.68 g/mol. Its IUPAC name is 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide.

Molecular Properties

• Compound Name: 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide
• PubChem CID: 139811262
• Molecular Formula: C33H37N3O3
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.28
• IUPAC Name: 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide
• SMILES: CNCCNC(=O)C12CNC(C(=O)Cc3ccccc3OC)C1C1(c3ccccc3)CCC2c2ccccc21
• InChI: InChI=1S/C33H37N3O3/c1-34-18-19-35-31(38)33-21-36-29(27(37)20-22-10-6-9-15-28(22)39-2)30(33)32(23-11-4-3-5-12-23)17-16-26(33)24-13-7-8-14-25(24)32/h3-15,26,29-30,34,36H,16-21H2,1-2H3,(H,35,38)
• InChIKey: YGZDDYOVBUNZEJ-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 79.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide?

The IUPAC name of 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide (CID 139811262) is 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide.

What is the SMILES notation for 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide?

The canonical SMILES for 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide is CNCCNC(=O)C12CNC(C(=O)Cc3ccccc3OC)C1C1(c3ccccc3)CCC2c2ccccc21.

What is the InChIKey of 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide?

The InChIKey is YGZDDYOVBUNZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O3/c1-34-18-19-35-31(38)33-21-36-29(27(37)20-22-10-6-9-15-28(22)39-2)30(33)32(23-11-4-3-5-12-23)17-16-26(33)24-13-7-8-14-25(24)32/h3-15,26,29-30,34,36H,16-21H2,1-2H3,(H,35,38).

What are the key properties of 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide?

10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[2-(2-methoxyphenyl)acetyl]-N-[2-(methylamino)ethyl]-1-phenyl-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-9-carboxamide is sourced from PubChem (CID 139811262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).