4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid

C16H14N6O2 — CID 10471361

IUPAC4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid
SMILESNc1nc(N)c2c3c(cnc2n1)CN(c1ccc(C(=O)O)cc1)C3
InChIInChI=1S/C16H14N6O2/c17-13-12-11-7-22(10-3-1-8(2-4-10)15(23)24)6-9(11)5-19-14(12)21-16(18)20-13/h1-5H,6-7H2,(H,23,24)(H4,17,18,19,20,21)
InChIKeyMNFDLCVDBYBJQE-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.41
Rot. Bonds2

About 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid

4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid (PubChem CID 10471361) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid
PubChem CID10471361
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid
SMILESNc1nc(N)c2c3c(cnc2n1)CN(c1ccc(C(=O)O)cc1)C3
InChIInChI=1S/C16H14N6O2/c17-13-12-11-7-22(10-3-1-8(2-4-10)15(23)24)6-9(11)5-19-14(12)21-16(18)20-13/h1-5H,6-7H2,(H,23,24)(H4,17,18,19,20,21)
InChIKeyMNFDLCVDBYBJQE-UHFFFAOYSA-N
XLogP1.41
TPSA131.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid?
The IUPAC name of 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid (CID 10471361) is 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid.
What is the SMILES notation for 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid?
The canonical SMILES for 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid is Nc1nc(N)c2c3c(cnc2n1)CN(c1ccc(C(=O)O)cc1)C3.
What is the InChIKey of 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid?
The InChIKey is MNFDLCVDBYBJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c17-13-12-11-7-22(10-3-1-8(2-4-10)15(23)24)6-9(11)5-19-14(12)21-16(18)20-13/h1-5H,6-7H2,(H,23,24)(H4,17,18,19,20,21).
What are the key properties of 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid?
4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid has a molecular weight of 322.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11,13-diamino-4,8,10,12-tetrazatricyclo[7.4.0.02,6]trideca-1,6,8,10,12-pentaen-4-yl)benzoic acid is sourced from PubChem (CID 10471361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).