[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate

C23H21N3O3 — CID 7648417

IUPAC[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C23H21N3O3/c1-16-15-20(19-11-6-7-12-21(19)25-16)23(28)29-17(2)22(27)26(14-8-13-24)18-9-4-3-5-10-18/h3-7,9-12,15,17H,8,14H2,1-2H3/t17-/m0/s1
InChIKeyUJSDXAMQGXHLBI-KRWDZBQOSA-N
MW387.44 g/mol
LogP4.04
Rot. Bonds6

About [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate

[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate (PubChem CID 7648417) has the molecular formula C23H21N3O3 and a molecular weight of 387.44 g/mol. Its IUPAC name is [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
PubChem CID7648417
Molecular FormulaC23H21N3O3
Molecular Weight387.44 g/mol
Exact Mass387.16
IUPAC Name[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
SMILESCc1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c2ccccc2n1
InChIInChI=1S/C23H21N3O3/c1-16-15-20(19-11-6-7-12-21(19)25-16)23(28)29-17(2)22(27)26(14-8-13-24)18-9-4-3-5-10-18/h3-7,9-12,15,17H,8,14H2,1-2H3/t17-/m0/s1
InChIKeyUJSDXAMQGXHLBI-KRWDZBQOSA-N
XLogP4.04
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate with MolForge

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Related Compounds

[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-methoxynaphthalene-2-carboxylate
CID 8663665
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739199
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] quinoline-8-carboxylate
CID 71851480
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46795139
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135777679
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 55528324
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 3-bromo-1H-indole-2-carboxylate
CID 55704169
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methoxy-5-sulfamoylbenzoate
CID 42900205
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835313
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 7634660
[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 4-(4-acetyloxyphenyl)benzoate
CID 42973921

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate (CID 7648417) is [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate is Cc1cc(C(=O)O[C@@H](C)C(=O)N(CCC#N)c2ccccc2)c2ccccc2n1.
What is the InChIKey of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
The InChIKey is UJSDXAMQGXHLBI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H21N3O3/c1-16-15-20(19-11-6-7-12-21(19)25-16)23(28)29-17(2)22(27)26(14-8-13-24)18-9-4-3-5-10-18/h3-7,9-12,15,17H,8,14H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate?
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate has a molecular weight of 387.44 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate is sourced from PubChem (CID 7648417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).