[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

C17H16ClN3O3 — CID 8739199

IUPAC[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)N(C)CCC#N
InChIInChI=1S/C17H16ClN3O3/c1-11(16(22)21(2)9-5-8-19)24-17(23)13-10-15(18)20-14-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,9H2,1-2H3/t11-/m0/s1
InChIKeyNBDZWTULPMVBET-NSHDSACASA-N
MW345.79 g/mol
LogP2.81
Rot. Bonds5

About [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate

[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (PubChem CID 8739199) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
PubChem CID8739199
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)N(C)CCC#N
InChIInChI=1S/C17H16ClN3O3/c1-11(16(22)21(2)9-5-8-19)24-17(23)13-10-15(18)20-14-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,9H2,1-2H3/t11-/m0/s1
InChIKeyNBDZWTULPMVBET-NSHDSACASA-N
XLogP2.81
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)quinoline-4-carboxylate
CID 135777679
[(2S)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648417
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 9307971
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloro-5-methylsulfonylbenzoate
CID 8575596
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009589
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009511
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8959941
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2,4-diphenyl-1,3-thiazole-5-carboxylate
CID 8625789
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739128

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate (CID 8739199) is [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is C[C@H](OC(=O)c1cc(Cl)nc2ccccc12)C(=O)N(C)CCC#N.
What is the InChIKey of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
The InChIKey is NBDZWTULPMVBET-NSHDSACASA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-11(16(22)21(2)9-5-8-19)24-17(23)13-10-15(18)20-14-7-4-3-6-12(13)14/h3-4,6-7,10-11H,5,9H2,1-2H3/t11-/m0/s1.
What are the key properties of [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate?
[(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate has a molecular weight of 345.79 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 8739199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).