6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C29H26N4O2 — CID 3758094

IUPAC6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCOc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=O)Nc2ccccc2)CCCC3)cc1
InChIInChI=1S/C29H26N4O2/c1-35-23-17-15-20(16-18-23)25-24-14-8-9-19-32-27(21-10-4-2-5-11-21)31-33(29(24)32)26(25)28(34)30-22-12-6-3-7-13-22/h2-7,10-13,15-18H,8-9,14,19H2,1H3,(H,30,34)
InChIKeyZKGUGXMPCWJYFA-UHFFFAOYSA-N
MW462.55 g/mol
LogP6.07
Rot. Bonds5

About 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 3758094) has the molecular formula C29H26N4O2 and a molecular weight of 462.55 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID3758094
Molecular FormulaC29H26N4O2
Molecular Weight462.55 g/mol
Exact Mass462.21
IUPAC Name6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCOc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=O)Nc2ccccc2)CCCC3)cc1
InChIInChI=1S/C29H26N4O2/c1-35-23-17-15-20(16-18-23)25-24-14-8-9-19-32-27(21-10-4-2-5-11-21)31-33(29(24)32)26(25)28(34)30-22-12-6-3-7-13-22/h2-7,10-13,15-18H,8-9,14,19H2,1H3,(H,30,34)
InChIKeyZKGUGXMPCWJYFA-UHFFFAOYSA-N
XLogP6.07
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methoxyphenyl)-N,6-diphenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3780281
6-(4-fluorophenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2036361
6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638163
6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 3927018
2-[(4-bromoanilino)methyl]-6-(4-bromophenyl)-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 23994680
2-[(4-bromoanilino)methyl]-N,6-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44789664
N-cyclohexyl-2-(2-methoxyphenyl)-6-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2112168
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
2-(3,4-dichlorophenyl)-N,6-bis(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2063151
N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 3619452
2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 4649262
N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2338372

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The IUPAC name of 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 3758094) is 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.
What is the SMILES notation for 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The canonical SMILES for 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is COc1ccc(-c2c3c4n(c(-c5ccccc5)nn4c2C(=O)Nc2ccccc2)CCCC3)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is ZKGUGXMPCWJYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O2/c1-35-23-17-15-20(16-18-23)25-24-14-8-9-19-32-27(21-10-4-2-5-11-21)31-33(29(24)32)26(25)28(34)30-22-12-6-3-7-13-22/h2-7,10-13,15-18H,8-9,14,19H2,1H3,(H,30,34).
What are the key properties of 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 3758094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).