4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide

C17H12N6O — CID 135142712

IUPAC4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide
SMILESN#Cc1ccc(C(=O)NCc2nc3c(cnc4[nH]ccc43)[nH]2)cc1
InChIInChI=1S/C17H12N6O/c18-7-10-1-3-11(4-2-10)17(24)21-9-14-22-13-8-20-16-12(5-6-19-16)15(13)23-14/h1-6,8H,9H2,(H,19,20)(H,21,24)(H,22,23)
InChIKeyHZAJGSFCRUJMDP-UHFFFAOYSA-N
MW316.32 g/mol
LogP2.24
Rot. Bonds3

About 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide

4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide (PubChem CID 135142712) has the molecular formula C17H12N6O and a molecular weight of 316.32 g/mol. Its IUPAC name is 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide
PubChem CID135142712
Molecular FormulaC17H12N6O
Molecular Weight316.32 g/mol
Exact Mass316.11
IUPAC Name4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide
SMILESN#Cc1ccc(C(=O)NCc2nc3c(cnc4[nH]ccc43)[nH]2)cc1
InChIInChI=1S/C17H12N6O/c18-7-10-1-3-11(4-2-10)17(24)21-9-14-22-13-8-20-16-12(5-6-19-16)15(13)23-14/h1-6,8H,9H2,(H,19,20)(H,21,24)(H,22,23)
InChIKeyHZAJGSFCRUJMDP-UHFFFAOYSA-N
XLogP2.24
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-3-methyl-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)butanamide
CID 167174904
N-(1H-imidazol-2-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
CID 135142916
N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)formamide
CID 167174908
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetic acid
CID 142379920
2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetaldehyde
CID 135137123
(4-ethynylphenyl)-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethoxymethyl)phenyl]methanone
CID 146213264
N-(pyrimidin-4-ylmethyl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
CID 167174936
2-cyclohexylacetonitrile;ethane;phenyl N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)carbamate
CID 142379941
N-[[4-(difluoromethoxy)phenyl]methyl]-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)acetamide
CID 135142669
3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaene-4-carboxamide
CID 142379881
1-(4-hydroxypiperidin-1-yl)-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 135142704
2-cyclohexylacetonitrile;ethane;1-pyrrolidin-1-yl-2-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)ethanone
CID 142379943

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide?
The IUPAC name of 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide (CID 135142712) is 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide.
What is the SMILES notation for 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide?
The canonical SMILES for 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide is N#Cc1ccc(C(=O)NCc2nc3c(cnc4[nH]ccc43)[nH]2)cc1.
What is the InChIKey of 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide?
The InChIKey is HZAJGSFCRUJMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O/c18-7-10-1-3-11(4-2-10)17(24)21-9-14-22-13-8-20-16-12(5-6-19-16)15(13)23-14/h1-6,8H,9H2,(H,19,20)(H,21,24)(H,22,23).
What are the key properties of 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide?
4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide has a molecular weight of 316.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-ylmethyl)benzamide is sourced from PubChem (CID 135142712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).