ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate

C16H18N4O4 — CID 3236946

IUPACethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C16H18N4O4/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)13-11-5-3-4-6-12(11)14(21)18-17-13/h3-6H,2,7-10H2,1H3,(H,18,21)
InChIKeyDKGKBOGAAMQWPY-UHFFFAOYSA-N
MW330.34 g/mol
LogP0.84
Rot. Bonds2

About ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate

ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate (PubChem CID 3236946) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate
PubChem CID3236946
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Nameethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1
InChIInChI=1S/C16H18N4O4/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)13-11-5-3-4-6-12(11)14(21)18-17-13/h3-6H,2,7-10H2,1H3,(H,18,21)
InChIKeyDKGKBOGAAMQWPY-UHFFFAOYSA-N
XLogP0.84
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate 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 ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate (CID 3236946) is ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2n[nH]c(=O)c3ccccc23)CC1.
What is the InChIKey of ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate?
The InChIKey is DKGKBOGAAMQWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-2-24-16(23)20-9-7-19(8-10-20)15(22)13-11-5-3-4-6-12(11)14(21)18-17-13/h3-6H,2,7-10H2,1H3,(H,18,21).
What are the key properties of ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate?
ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-oxo-3H-phthalazine-1-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 3236946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).