N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

C18H19N5O2 — CID 53183827

IUPACN-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCc1ccc(NC(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)c(C)c1
InChIInChI=1S/C18H19N5O2/c1-11-3-4-14(12(2)9-11)21-18(25)22-8-6-13-15(10-22)20-16-5-7-19-23(16)17(13)24/h3-5,7,9,19H,6,8,10H2,1-2H3,(H,21,25)
InChIKeyCTRQSUZJKRBEDZ-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.23
Rot. Bonds1

About N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide

N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (PubChem CID 53183827) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
PubChem CID53183827
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC NameN-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
SMILESCc1ccc(NC(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)c(C)c1
InChIInChI=1S/C18H19N5O2/c1-11-3-4-14(12(2)9-11)21-18(25)22-8-6-13-15(10-22)20-16-5-7-19-23(16)17(13)24/h3-5,7,9,19H,6,8,10H2,1-2H3,(H,21,25)
InChIKeyCTRQSUZJKRBEDZ-UHFFFAOYSA-N
XLogP2.23
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide (CID 53183827) is N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is Cc1ccc(NC(=O)N2CCc3c(nc4cc[nH]n4c3=O)C2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
The InChIKey is CTRQSUZJKRBEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-11-3-4-14(12(2)9-11)21-18(25)22-8-6-13-15(10-22)20-16-5-7-19-23(16)17(13)24/h3-5,7,9,19H,6,8,10H2,1-2H3,(H,21,25).
What are the key properties of N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide?
N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide has a molecular weight of 337.38 g/mol, XLogP of 2.23, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide is sourced from PubChem (CID 53183827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).