N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

C25H26ClN3O — CID 67029981

About N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide

N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (PubChem CID 67029981) has the molecular formula C25H26ClN3O and a molecular weight of 419.96 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
• PubChem CID: 67029981
• Molecular Formula: C25H26ClN3O
• Molecular Weight: 419.96 g/mol
• Exact Mass: 419.18
• IUPAC Name: N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide
• SMILES: CC(C)(C)c1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)c3c2C2CCC3C2)cc1
• InChI: InChI=1S/C25H26ClN3O/c1-25(2,3)17-6-10-19(11-7-17)27-24(30)22-21-15-4-5-16(14-15)23(21)29(28-22)20-12-8-18(26)9-13-20/h6-13,15-16H,4-5,14H2,1-3H3,(H,27,30)
• InChIKey: QUGDKZGAYHDRKE-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 46.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.96
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?

The IUPAC name of N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide (CID 67029981) is N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide.

What is the SMILES notation for N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?

The canonical SMILES for N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is CC(C)(C)c1ccc(NC(=O)c2nn(-c3ccc(Cl)cc3)c3c2C2CCC3C2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?

The InChIKey is QUGDKZGAYHDRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O/c1-25(2,3)17-6-10-19(11-7-17)27-24(30)22-21-15-4-5-16(14-15)23(21)29(28-22)20-12-8-18(26)9-13-20/h6-13,15-16H,4-5,14H2,1-3H3,(H,27,30).

What are the key properties of N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide?

N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide has a molecular weight of 419.96 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-3-(4-chlorophenyl)-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-5-carboxamide is sourced from PubChem (CID 67029981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).