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

C28H31N3O — CID 2007861

IUPAC2,6-bis(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(C)cc4)cn13)CCCC2
InChIInChI=1S/C28H31N3O/c1-4-16-29-27(32)26-25(22-14-10-20(3)11-15-22)23-7-5-6-17-30-24(18-31(26)28(23)30)21-12-8-19(2)9-13-21/h8-15,18H,4-7,16-17H2,1-3H3,(H,29,32)
InChIKeyQMDRBWTUENMUEA-UHFFFAOYSA-N
MW425.58 g/mol
LogP6.17
Rot. Bonds5

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

2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (PubChem CID 2007861) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide.

Molecular Properties

Compound Name2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
PubChem CID2007861
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name2,6-bis(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(C)cc4)cn13)CCCC2
InChIInChI=1S/C28H31N3O/c1-4-16-29-27(32)26-25(22-14-10-20(3)11-15-22)23-7-5-6-17-30-24(18-31(26)28(23)30)21-12-8-19(2)9-13-21/h8-15,18H,4-7,16-17H2,1-3H3,(H,29,32)
InChIKeyQMDRBWTUENMUEA-UHFFFAOYSA-N
XLogP6.17
TPSA38.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
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
6-(4-methylphenyl)-N-(4-methylphenyl)sulfonyl-2-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34883380
N-cyclohexyl-2-(4-methoxyphenyl)-6-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3674888
2,6-bis(4-methoxyphenyl)-N-prop-2-enyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 5301984
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
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
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-(2-chlorophenyl)-6-(4-fluorophenyl)-2-(4-methylphenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 34638246
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-(3,4-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,2,6-tris(4-chlorophenyl)-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3844121

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The IUPAC name of 2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide (CID 2007861) is 2,6-bis(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 2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The canonical SMILES for 2,6-bis(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(C)cc4)cn13)CCCC2.
What is the InChIKey of 2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
The InChIKey is QMDRBWTUENMUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-4-16-29-27(32)26-25(22-14-10-20(3)11-15-22)23-7-5-6-17-30-24(18-31(26)28(23)30)21-12-8-19(2)9-13-21/h8-15,18H,4-7,16-17H2,1-3H3,(H,29,32).
What are the key properties of 2,6-bis(4-methylphenyl)-N-propyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide?
2,6-bis(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 425.58 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(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 2007861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).