[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate

C26H22N2O3 — CID 7866906

IUPAC[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C26H22N2O3/c1-17-9-8-12-20(15-17)27-25(29)18(2)31-26(30)22-16-24(19-10-4-3-5-11-19)28-23-14-7-6-13-21(22)23/h3-16,18H,1-2H3,(H,27,29)/t18-/m0/s1
InChIKeyZAZHJMBYKGRQFB-SFHVURJKSA-N
MW410.47 g/mol
LogP5.39
Rot. Bonds5

About [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate (PubChem CID 7866906) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
PubChem CID7866906
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
SMILESCc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1
InChIInChI=1S/C26H22N2O3/c1-17-9-8-12-20(15-17)27-25(29)18(2)31-26(30)22-16-24(19-10-4-3-5-11-19)28-23-14-7-6-13-21(22)23/h3-16,18H,1-2H3,(H,27,29)/t18-/m0/s1
InChIKeyZAZHJMBYKGRQFB-SFHVURJKSA-N
XLogP5.39
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 30394729
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2391509
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate
CID 2402583
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7395332
[1-(3-chloroanilino)-1-oxopropan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23795982
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2347243
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 7847100
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 5161556
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476825

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate (CID 7866906) is [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate is Cc1cccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3ccccc3)nc3ccccc23)c1.
What is the InChIKey of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate?
The InChIKey is ZAZHJMBYKGRQFB-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-17-9-8-12-20(15-17)27-25(29)18(2)31-26(30)22-16-24(19-10-4-3-5-11-19)28-23-14-7-6-13-21(22)23/h3-16,18H,1-2H3,(H,27,29)/t18-/m0/s1.
What are the key properties of [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate?
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate has a molecular weight of 410.47 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 7866906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).