[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

C17H16N4O4 — CID 7541439

IUPAC[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)C1CC1
InChIInChI=1S/C17H16N4O4/c1-17(9-18,10-6-7-10)19-13(22)8-25-16(24)14-11-4-2-3-5-12(11)15(23)21-20-14/h2-5,10H,6-8H2,1H3,(H,19,22)(H,21,23)/t17-/m1/s1
InChIKeyOBLMPTQORVLFEN-QGZVFWFLSA-N
MW340.34 g/mol
LogP0.89
Rot. Bonds5

About [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (PubChem CID 7541439) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
PubChem CID7541439
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate
SMILESC[C@](C#N)(NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)C1CC1
InChIInChI=1S/C17H16N4O4/c1-17(9-18,10-6-7-10)19-13(22)8-25-16(24)14-11-4-2-3-5-12(11)15(23)21-20-14/h2-5,10H,6-8H2,1H3,(H,19,22)(H,21,23)/t17-/m1/s1
InChIKeyOBLMPTQORVLFEN-QGZVFWFLSA-N
XLogP0.89
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7352359
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-3-carboxylate
CID 7517392
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8857232
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666376
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7811616
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-anilinobenzoate
CID 7781800
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761234
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 7466136
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847118
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611242
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2-hydroxy-2,2-diphenylacetate
CID 7191540
[2-[[(1R)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7750033

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The IUPAC name of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate (CID 7541439) is [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The canonical SMILES for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is C[C@](C#N)(NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc12)C1CC1.
What is the InChIKey of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
The InChIKey is OBLMPTQORVLFEN-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-17(9-18,10-6-7-10)19-13(22)8-25-16(24)14-11-4-2-3-5-12(11)15(23)21-20-14/h2-5,10H,6-8H2,1H3,(H,19,22)(H,21,23)/t17-/m1/s1.
What are the key properties of [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate?
[2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-cyano-1-cyclopropylethyl]amino]-2-oxoethyl] 4-oxo-3H-phthalazine-1-carboxylate is sourced from PubChem (CID 7541439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).