N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C30H26ClN3O2 — CID 3776682

About N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 3776682) has the molecular formula C30H26ClN3O2 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• PubChem CID: 3776682
• Molecular Formula: C30H26ClN3O2
• Molecular Weight: 496.01 g/mol
• Exact Mass: 495.17
• IUPAC Name: N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
• SMILES: COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2Cl)CCCC3)cc1
• InChI: InChI=1S/C30H26ClN3O2/c1-36-22-16-14-21(15-17-22)27-23-11-7-8-18-33-26(20-9-3-2-4-10-20)19-34(30(23)33)28(27)29(35)32-25-13-6-5-12-24(25)31/h2-6,9-10,12-17,19H,7-8,11,18H2,1H3,(H,32,35)
• InChIKey: PWTSJVRJUWLOCQ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 47.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.01
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The IUPAC name of N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 3776682) is N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

What is the SMILES notation for N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The canonical SMILES for N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is COc1ccc(-c2c3c4n(c(-c5ccccc5)cn4c2C(=O)Nc2ccccc2Cl)CCCC3)cc1.

What is the InChIKey of N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

The InChIKey is PWTSJVRJUWLOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O2/c1-36-22-16-14-21(15-17-22)27-23-11-7-8-18-33-26(20-9-3-2-4-10-20)19-34(30(23)33)28(27)29(35)32-25-13-6-5-12-24(25)31/h2-6,9-10,12-17,19H,7-8,11,18H2,1H3,(H,32,35).

What are the key properties of N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?

N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 496.01 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chlorophenyl)-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 3776682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).