8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid

C15H17N5O4 — CID 123775006

IUPAC8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid
SMILESO=C(O)C1CN(c2c3c(nc4ccnn24)CCN(C(=O)O)CC3)C1
InChIInChI=1S/C15H17N5O4/c21-14(22)9-7-19(8-9)13-10-2-5-18(15(23)24)6-3-11(10)17-12-1-4-16-20(12)13/h1,4,9H,2-3,5-8H2,(H,21,22)(H,23,24)
InChIKeyGQGZWXAFSAAQQN-UHFFFAOYSA-N
MW331.33 g/mol
LogP0.33
Rot. Bonds2

About 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid

8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid (PubChem CID 123775006) has the molecular formula C15H17N5O4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid.

Molecular Properties

Compound Name8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid
PubChem CID123775006
Molecular FormulaC15H17N5O4
Molecular Weight331.33 g/mol
Exact Mass331.13
IUPAC Name8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid
SMILESO=C(O)C1CN(c2c3c(nc4ccnn24)CCN(C(=O)O)CC3)C1
InChIInChI=1S/C15H17N5O4/c21-14(22)9-7-19(8-9)13-10-2-5-18(15(23)24)6-3-11(10)17-12-1-4-16-20(12)13/h1,4,9H,2-3,5-8H2,(H,21,22)(H,23,24)
InChIKeyGQGZWXAFSAAQQN-UHFFFAOYSA-N
XLogP0.33
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic 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 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid?
The IUPAC name of 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid (CID 123775006) is 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid.
What is the SMILES notation for 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid?
The canonical SMILES for 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid is O=C(O)C1CN(c2c3c(nc4ccnn24)CCN(C(=O)O)CC3)C1.
What is the InChIKey of 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid?
The InChIKey is GQGZWXAFSAAQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O4/c21-14(22)9-7-19(8-9)13-10-2-5-18(15(23)24)6-3-11(10)17-12-1-4-16-20(12)13/h1,4,9H,2-3,5-8H2,(H,21,22)(H,23,24).
What are the key properties of 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid?
8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid has a molecular weight of 331.33 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-carboxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylic acid is sourced from PubChem (CID 123775006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).