3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid

C14H19N3O4 — CID 51052899

IUPAC3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cn1nc2c(cc1=O)CCCCC2
InChIInChI=1S/C14H19N3O4/c18-12(15-7-6-14(20)21)9-17-13(19)8-10-4-2-1-3-5-11(10)16-17/h8H,1-7,9H2,(H,15,18)(H,20,21)
InChIKeyPVVRVAKVWHAIEJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.10
Rot. Bonds5

About 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid

3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid (PubChem CID 51052899) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid
PubChem CID51052899
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)Cn1nc2c(cc1=O)CCCCC2
InChIInChI=1S/C14H19N3O4/c18-12(15-7-6-14(20)21)9-17-13(19)8-10-4-2-1-3-5-11(10)16-17/h8H,1-7,9H2,(H,15,18)(H,20,21)
InChIKeyPVVRVAKVWHAIEJ-UHFFFAOYSA-N
XLogP0.10
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic 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 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid (CID 51052899) is 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid is O=C(O)CCNC(=O)Cn1nc2c(cc1=O)CCCCC2.
What is the InChIKey of 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid?
The InChIKey is PVVRVAKVWHAIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-12(15-7-6-14(20)21)9-17-13(19)8-10-4-2-1-3-5-11(10)16-17/h8H,1-7,9H2,(H,15,18)(H,20,21).
What are the key properties of 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid?
3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid has a molecular weight of 293.32 g/mol, XLogP of 0.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 51052899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).