[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate

C27H22BrN3O4 — CID 2391509

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1
InChIInChI=1S/C27H22BrN3O4/c1-16(26(33)30-21-12-10-20(11-13-21)29-17(2)32)35-27(34)23-15-25(18-6-5-7-19(28)14-18)31-24-9-4-3-8-22(23)24/h3-16H,1-2H3,(H,29,32)(H,30,33)/t16-/m0/s1
InChIKeyCEVBLDGIPHQCRC-INIZCTEOSA-N
MW532.39 g/mol
LogP5.81
Rot. Bonds6

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate (PubChem CID 2391509) has the molecular formula C27H22BrN3O4 and a molecular weight of 532.39 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate
PubChem CID2391509
Molecular FormulaC27H22BrN3O4
Molecular Weight532.39 g/mol
Exact Mass531.08
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1
InChIInChI=1S/C27H22BrN3O4/c1-16(26(33)30-21-12-10-20(11-13-21)29-17(2)32)35-27(34)23-15-25(18-6-5-7-19(28)14-18)31-24-9-4-3-8-22(23)24/h3-16H,1-2H3,(H,29,32)(H,30,33)/t16-/m0/s1
InChIKeyCEVBLDGIPHQCRC-INIZCTEOSA-N
XLogP5.81
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.39
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2347243
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 30394729
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23931100
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 6-bromo-2-phenylquinoline-4-carboxylate
CID 2402583
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 4003521
2-(3-bromophenyl)-N'-(2-methylpropanoyl)quinoline-4-carbohydrazide
CID 26890699
(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 16568800
[(2R)-1-anilino-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009541
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009567
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 6914942

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate (CID 2391509) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)c2cc(-c3cccc(Br)c3)nc3ccccc23)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate?
The InChIKey is CEVBLDGIPHQCRC-INIZCTEOSA-N. The full InChI is InChI=1S/C27H22BrN3O4/c1-16(26(33)30-21-12-10-20(11-13-21)29-17(2)32)35-27(34)23-15-25(18-6-5-7-19(28)14-18)31-24-9-4-3-8-22(23)24/h3-16H,1-2H3,(H,29,32)(H,30,33)/t16-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate has a molecular weight of 532.39 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(3-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2391509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).