10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid

C15H17N5O2 — CID 18332835

IUPAC10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid
SMILESCCC(CC)N1CCc2c(C(=O)O)nc3c(C#N)cnn3c21
InChIInChI=1S/C15H17N5O2/c1-3-10(4-2)19-6-5-11-12(15(21)22)18-13-9(7-16)8-17-20(13)14(11)19/h8,10H,3-6H2,1-2H3,(H,21,22)
InChIKeyIWXUNFBRIVMYPR-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.85
Rot. Bonds4

About 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid

10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid (PubChem CID 18332835) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid.

Molecular Properties

Compound Name10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid
PubChem CID18332835
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid
SMILESCCC(CC)N1CCc2c(C(=O)O)nc3c(C#N)cnn3c21
InChIInChI=1S/C15H17N5O2/c1-3-10(4-2)19-6-5-11-12(15(21)22)18-13-9(7-16)8-17-20(13)14(11)19/h8,10H,3-6H2,1-2H3,(H,21,22)
InChIKeyIWXUNFBRIVMYPR-UHFFFAOYSA-N
XLogP1.85
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid?
The IUPAC name of 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid (CID 18332835) is 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid.
What is the SMILES notation for 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid?
The canonical SMILES for 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid is CCC(CC)N1CCc2c(C(=O)O)nc3c(C#N)cnn3c21.
What is the InChIKey of 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid?
The InChIKey is IWXUNFBRIVMYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-3-10(4-2)19-6-5-11-12(15(21)22)18-13-9(7-16)8-17-20(13)14(11)19/h8,10H,3-6H2,1-2H3,(H,21,22).
What are the key properties of 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid?
10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyano-3-pentan-3-yl-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-7-carboxylic acid is sourced from PubChem (CID 18332835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).