5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide

C19H19N5O — CID 118159789

IUPAC5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
SMILESCCNC(=O)c1cc2c(ccc3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C19H19N5O/c1-3-20-19(25)17-11-16-15(9-10-18-22-21-13(2)24(16)18)23(17)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,25)
InChIKeyVNPMXBGAPHXIJM-UHFFFAOYSA-N
MW333.40 g/mol
LogP2.79
Rot. Bonds4

About 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide

5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide (PubChem CID 118159789) has the molecular formula C19H19N5O and a molecular weight of 333.40 g/mol. Its IUPAC name is 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
PubChem CID118159789
Molecular FormulaC19H19N5O
Molecular Weight333.40 g/mol
Exact Mass333.16
IUPAC Name5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide
SMILESCCNC(=O)c1cc2c(ccc3nnc(C)n32)n1Cc1ccccc1
InChIInChI=1S/C19H19N5O/c1-3-20-19(25)17-11-16-15(9-10-18-22-21-13(2)24(16)18)23(17)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,25)
InChIKeyVNPMXBGAPHXIJM-UHFFFAOYSA-N
XLogP2.79
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide?
The IUPAC name of 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide (CID 118159789) is 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide.
What is the SMILES notation for 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide?
The canonical SMILES for 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide is CCNC(=O)c1cc2c(ccc3nnc(C)n32)n1Cc1ccccc1.
What is the InChIKey of 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide?
The InChIKey is VNPMXBGAPHXIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O/c1-3-20-19(25)17-11-16-15(9-10-18-22-21-13(2)24(16)18)23(17)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3,(H,20,25).
What are the key properties of 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide?
5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide has a molecular weight of 333.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-ethyl-12-methyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene-4-carboxamide is sourced from PubChem (CID 118159789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).