6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

C30H24Cl3N3O — CID 3718504

IUPAC6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCc1ccc(-c2cn3c(C(=O)Nc4ccc(Cl)c(Cl)c4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1
InChIInChI=1S/C30H24Cl3N3O/c1-18-5-7-19(8-6-18)26-17-36-28(29(37)34-22-13-14-24(32)25(33)16-22)27(20-9-11-21(31)12-10-20)23-4-2-3-15-35(26)30(23)36/h5-14,16-17H,2-4,15H2,1H3,(H,34,37)
InChIKeyXNURPTZXNSPATE-UHFFFAOYSA-N
MW548.90 g/mol
LogP8.93
Rot. Bonds4

About 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide

6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 3718504) has the molecular formula C30H24Cl3N3O and a molecular weight of 548.90 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound Name6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID3718504
Molecular FormulaC30H24Cl3N3O
Molecular Weight548.90 g/mol
Exact Mass547.10
IUPAC Name6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCc1ccc(-c2cn3c(C(=O)Nc4ccc(Cl)c(Cl)c4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1
InChIInChI=1S/C30H24Cl3N3O/c1-18-5-7-19(8-6-18)26-17-36-28(29(37)34-22-13-14-24(32)25(33)16-22)27(20-9-11-21(31)12-10-20)23-4-2-3-15-35(26)30(23)36/h5-14,16-17H,2-4,15H2,1H3,(H,34,37)
InChIKeyXNURPTZXNSPATE-UHFFFAOYSA-N
XLogP8.93
TPSA38.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.90
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 5027936
N-(4-chlorophenyl)-2-(4-methylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3956711
N,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3844121
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
N-(3-chlorophenyl)-2,6-bis(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34319716
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
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
2,6-bis(4-fluorophenyl)-N-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638407
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)-6-(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3887884
1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]ethanone
CID 2010607
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The IUPAC name of 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 3718504) is 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.
What is the SMILES notation for 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The canonical SMILES for 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is Cc1ccc(-c2cn3c(C(=O)Nc4ccc(Cl)c(Cl)c4)c(-c4ccc(Cl)cc4)c4c3n2CCCC4)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is XNURPTZXNSPATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24Cl3N3O/c1-18-5-7-19(8-6-18)26-17-36-28(29(37)34-22-13-14-24(32)25(33)16-22)27(20-9-11-21(31)12-10-20)23-4-2-3-15-35(26)30(23)36/h5-14,16-17H,2-4,15H2,1H3,(H,34,37).
What are the key properties of 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide has a molecular weight of 548.90 g/mol, XLogP of 8.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-N-(3,4-dichlorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide is sourced from PubChem (CID 3718504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).