9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

C33H34N6O — CID 50798009

About 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide

9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 50798009) has the molecular formula C33H34N6O and a molecular weight of 530.68 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

Molecular Properties

• Compound Name: 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 50798009
• Molecular Formula: C33H34N6O
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.28
• IUPAC Name: 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: Cc1nn(-c2ccccc2)c2c1CN(C(=O)NCCc1ccccc1)C(c1ccc(N(C)C)cc1)c1cccn1-2
• InChI: InChI=1S/C33H34N6O/c1-24-29-23-38(33(40)34-21-20-25-11-6-4-7-12-25)31(26-16-18-27(19-17-26)36(2)3)30-15-10-22-37(30)32(29)39(35-24)28-13-8-5-9-14-28/h4-19,22,31H,20-21,23H2,1-3H3,(H,34,40)
• InChIKey: RTHURSFYGPPIKQ-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 58.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The IUPAC name of 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 50798009) is 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide.

What is the SMILES notation for 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The canonical SMILES for 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is Cc1nn(-c2ccccc2)c2c1CN(C(=O)NCCc1ccccc1)C(c1ccc(N(C)C)cc1)c1cccn1-2.

What is the InChIKey of 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

The InChIKey is RTHURSFYGPPIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N6O/c1-24-29-23-38(33(40)34-21-20-25-11-6-4-7-12-25)31(26-16-18-27(19-17-26)36(2)3)30-15-10-22-37(30)32(29)39(35-24)28-13-8-5-9-14-28/h4-19,22,31H,20-21,23H2,1-3H3,(H,34,40).

What are the key properties of 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide?

9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 530.68 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(dimethylamino)phenyl]-5-methyl-3-phenyl-N-(2-phenylethyl)-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 50798009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).