N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

C21H20N6O2 — CID 77479125

IUPACN-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESCCn1c(NC(=O)c2ccc3cc4n(c3n2)C(C)CNC4=O)nc2ccccc21
InChIInChI=1S/C21H20N6O2/c1-3-26-16-7-5-4-6-14(16)24-21(26)25-19(28)15-9-8-13-10-17-20(29)22-11-12(2)27(17)18(13)23-15/h4-10,12H,3,11H2,1-2H3,(H,22,29)(H,24,25,28)
InChIKeyQKXWJSXDKHCSDT-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.96
Rot. Bonds3

About N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide

N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (PubChem CID 77479125) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.

Molecular Properties

Compound NameN-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
PubChem CID77479125
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide
SMILESCCn1c(NC(=O)c2ccc3cc4n(c3n2)C(C)CNC4=O)nc2ccccc21
InChIInChI=1S/C21H20N6O2/c1-3-26-16-7-5-4-6-14(16)24-21(26)25-19(28)15-9-8-13-10-17-20(29)22-11-12(2)27(17)18(13)23-15/h4-10,12H,3,11H2,1-2H3,(H,22,29)(H,24,25,28)
InChIKeyQKXWJSXDKHCSDT-UHFFFAOYSA-N
XLogP2.96
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The IUPAC name of N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide (CID 77479125) is N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide.
What is the SMILES notation for N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The canonical SMILES for N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is CCn1c(NC(=O)c2ccc3cc4n(c3n2)C(C)CNC4=O)nc2ccccc21.
What is the InChIKey of N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
The InChIKey is QKXWJSXDKHCSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-3-26-16-7-5-4-6-14(16)24-21(26)25-19(28)15-9-8-13-10-17-20(29)22-11-12(2)27(17)18(13)23-15/h4-10,12H,3,11H2,1-2H3,(H,22,29)(H,24,25,28).
What are the key properties of N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide?
N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylbenzimidazol-2-yl)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxamide is sourced from PubChem (CID 77479125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).