4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

C18H18N4O — CID 91823076

IUPAC4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
SMILESCc1nn(C)c2nc3c(c(C(=O)Nc4ccccc4)c12)CCC3
InChIInChI=1S/C18H18N4O/c1-11-15-16(18(23)19-12-7-4-3-5-8-12)13-9-6-10-14(13)20-17(15)22(2)21-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,19,23)
InChIKeyNDHMHLIJXCZXEK-UHFFFAOYSA-N
MW306.37 g/mol
LogP3.02
Rot. Bonds2

About 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide

4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide (PubChem CID 91823076) has the molecular formula C18H18N4O and a molecular weight of 306.37 g/mol. Its IUPAC name is 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide.

Molecular Properties

Compound Name4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
PubChem CID91823076
Molecular FormulaC18H18N4O
Molecular Weight306.37 g/mol
Exact Mass306.15
IUPAC Name4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
SMILESCc1nn(C)c2nc3c(c(C(=O)Nc4ccccc4)c12)CCC3
InChIInChI=1S/C18H18N4O/c1-11-15-16(18(23)19-12-7-4-3-5-8-12)13-9-6-10-14(13)20-17(15)22(2)21-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,19,23)
InChIKeyNDHMHLIJXCZXEK-UHFFFAOYSA-N
XLogP3.02
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,5-trimethyl-N-phenylpyrazole-4-carboxamide
CID 19281566
N-phenyl-1,2,3,4-tetrahydroacridine-9-carboxamide
CID 775717
6-methyl-N-pyridin-4-yl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
CID 45493184
N-(4-hydroxyphenyl)-1,2,3,4-tetrahydroacridine-9-carboxamide
CID 3678676
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8750345
2-[[2-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)sulfanyl]acetyl]amino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126278829
N-(4-carbamoylphenyl)-4-propan-2-yl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide
CID 45496159
N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 55864343
N-(3-methoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 862180
N-(4-ethoxyphenyl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 2314335
methyl 4-(1,2,3,4-tetrahydroacridine-9-carbonylamino)benzoate
CID 9247815
6-amino-1,3-dimethyl-N-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 39096980

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The IUPAC name of 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide (CID 91823076) is 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide.
What is the SMILES notation for 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The canonical SMILES for 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide is Cc1nn(C)c2nc3c(c(C(=O)Nc4ccccc4)c12)CCC3.
What is the InChIKey of 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
The InChIKey is NDHMHLIJXCZXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O/c1-11-15-16(18(23)19-12-7-4-3-5-8-12)13-9-6-10-14(13)20-17(15)22(2)21-11/h3-5,7-8H,6,9-10H2,1-2H3,(H,19,23).
What are the key properties of 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide?
4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide has a molecular weight of 306.37 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-phenyl-2,4,5-triazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carboxamide is sourced from PubChem (CID 91823076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).