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

C30H36N6O2 — CID 50797999

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

9-[4-(dimethylamino)phenyl]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (PubChem CID 50797999) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 9-[4-(dimethylamino)phenyl]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-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]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• PubChem CID: 50797999
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: 9-[4-(dimethylamino)phenyl]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide
• SMILES: CCOCCCNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2C1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H36N6O2/c1-5-38-20-10-18-31-30(37)35-21-26-22(2)32-36(25-11-7-6-8-12-25)29(26)34-19-9-13-27(34)28(35)23-14-16-24(17-15-23)33(3)4/h6-9,11-17,19,28H,5,10,18,20-21H2,1-4H3,(H,31,37)
• InChIKey: CTPUMKVSARGRFJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 67.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-(dimethylamino)phenyl]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-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]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide (CID 50797999) is 9-[4-(dimethylamino)phenyl]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-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]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-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]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is CCOCCCNC(=O)N1Cc2c(C)nn(-c3ccccc3)c2-n2cccc2C1c1ccc(N(C)C)cc1.

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

The InChIKey is CTPUMKVSARGRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-5-38-20-10-18-31-30(37)35-21-26-22(2)32-36(25-11-7-6-8-12-25)29(26)34-19-9-13-27(34)28(35)23-14-16-24(17-15-23)33(3)4/h6-9,11-17,19,28H,5,10,18,20-21H2,1-4H3,(H,31,37).

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

9-[4-(dimethylamino)phenyl]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide has a molecular weight of 512.66 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(dimethylamino)phenyl]-N-(3-ethoxypropyl)-5-methyl-3-phenyl-1,3,4,8-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraene-8-carboxamide is sourced from PubChem (CID 50797999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).