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

C27H27Cl2N3O — CID 3887884

IUPAC2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCCCNC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2
InChIInChI=1S/C27H27Cl2N3O/c1-3-13-30-26(33)25-24(18-9-7-17(2)8-10-18)20-6-4-5-14-31-23(16-32(25)27(20)31)19-11-12-21(28)22(29)15-19/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,30,33)
InChIKeyQFCLGIVJGNWYAB-UHFFFAOYSA-N
MW480.44 g/mol
LogP7.17
Rot. Bonds5

About 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

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 (PubChem CID 3887884) has the molecular formula C27H27Cl2N3O and a molecular weight of 480.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID3887884
Molecular FormulaC27H27Cl2N3O
Molecular Weight480.44 g/mol
Exact Mass479.15
IUPAC Name2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
SMILESCCCNC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2
InChIInChI=1S/C27H27Cl2N3O/c1-3-13-30-26(33)25-24(18-9-7-17(2)8-10-18)20-6-4-5-14-31-23(16-32(25)27(20)31)19-11-12-21(28)22(29)15-19/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,30,33)
InChIKeyQFCLGIVJGNWYAB-UHFFFAOYSA-N
XLogP7.17
TPSA38.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.44
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 2007861
1-[2-(3,4-dichlorophenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-trien-5-yl]propan-1-one
CID 2004225
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
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
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
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
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-(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
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
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
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
6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 5301989

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCNC(=O)c1c(-c2ccc(C)cc2)c2c3n(c(-c4ccc(Cl)c(Cl)c4)cn13)CCCC2.
What is the InChIKey of 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?
The InChIKey is QFCLGIVJGNWYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O/c1-3-13-30-26(33)25-24(18-9-7-17(2)8-10-18)20-6-4-5-14-31-23(16-32(25)27(20)31)19-11-12-21(28)22(29)15-19/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,30,33).
What are the key properties of 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?
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 has a molecular weight of 480.44 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3887884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).