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

C32H31N3O2 — CID 34638163

IUPAC6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCOc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(C)c(C)c4)c4c3n2CCCC4)cc1
InChIInChI=1S/C32H31N3O2/c1-21-12-13-24(19-22(21)2)29-27-11-7-8-18-34-28(23-14-16-26(37-3)17-15-23)20-35(32(27)34)30(29)31(36)33-25-9-5-4-6-10-25/h4-6,9-10,12-17,19-20H,7-8,11,18H2,1-3H3,(H,33,36)
InChIKeyVRZSGZQIJXYUTN-UHFFFAOYSA-N
MW489.62 g/mol
LogP7.29
Rot. Bonds5

About 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

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 (PubChem CID 34638163) has the molecular formula C32H31N3O2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID34638163
Molecular FormulaC32H31N3O2
Molecular Weight489.62 g/mol
Exact Mass489.24
IUPAC Name6-(3,4-dimethylphenyl)-2-(4-methoxyphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCOc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(C)c(C)c4)c4c3n2CCCC4)cc1
InChIInChI=1S/C32H31N3O2/c1-21-12-13-24(19-22(21)2)29-27-11-7-8-18-34-28(23-14-16-26(37-3)17-15-23)20-35(32(27)34)30(29)31(36)33-25-9-5-4-6-10-25/h4-6,9-10,12-17,19-20H,7-8,11,18H2,1-3H3,(H,33,36)
InChIKeyVRZSGZQIJXYUTN-UHFFFAOYSA-N
XLogP7.29
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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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
2-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-N-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 44666413
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)-N-(3-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638207
N-(3,4-dichlorophenyl)-6-(3,4-dimethylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132306
6-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-N-(3-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132332
N-(3-chlorophenyl)-2-(4-chlorophenyl)-6-(3,4-dimethylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 45132310
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-(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
6-(4-bromophenyl)-N-(3-chlorophenyl)-2-(4-methoxyphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2066157
N-cyclohexyl-6-(4-methoxyphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2010654
2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2005090

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cn3c(C(=O)Nc4ccccc4)c(-c4ccc(C)c(C)c4)c4c3n2CCCC4)cc1.
What is the InChIKey of 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?
The InChIKey is VRZSGZQIJXYUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2/c1-21-12-13-24(19-22(21)2)29-27-11-7-8-18-34-28(23-14-16-26(37-3)17-15-23)20-35(32(27)34)30(29)31(36)33-25-9-5-4-6-10-25/h4-6,9-10,12-17,19-20H,7-8,11,18H2,1-3H3,(H,33,36).
What are the key properties of 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?
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 has a molecular weight of 489.62 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 34638163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).