[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

C18H18N4O4 — CID 7352359

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O4/c1-18(10-19,11-7-8-11)20-14(23)9-26-17(25)15-12-5-3-4-6-13(12)16(24)22(2)21-15/h3-6,11H,7-9H2,1-2H3,(H,20,23)/t18-/m1/s1
InChIKeyGJPHGAVECAVNFH-GOSISDBHSA-N
MW354.37 g/mol
LogP0.90
Rot. Bonds5

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (PubChem CID 7352359) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
PubChem CID7352359
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
SMILESCn1nc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c2ccccc2c1=O
InChIInChI=1S/C18H18N4O4/c1-18(10-19,11-7-8-11)20-14(23)9-26-17(25)15-12-5-3-4-6-13(12)16(24)22(2)21-15/h3-6,11H,7-9H2,1-2H3,(H,20,23)/t18-/m1/s1
InChIKeyGJPHGAVECAVNFH-GOSISDBHSA-N
XLogP0.90
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-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 [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate (CID 7352359) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is Cn1nc(C(=O)OCC(=O)N[C@](C)(C#N)C2CC2)c2ccccc2c1=O.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
The InChIKey is GJPHGAVECAVNFH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-18(10-19,11-7-8-11)20-14(23)9-26-17(25)15-12-5-3-4-6-13(12)16(24)22(2)21-15/h3-6,11H,7-9H2,1-2H3,(H,20,23)/t18-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7352359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).