[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

C28H27ClN2O4 — CID 3901381

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCC(OC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C28H27ClN2O4/c1-19(28(34)31-17-9-13-21-12-5-8-16-25(21)31)35-26(32)18-24(20-10-3-2-4-11-20)30-27(33)22-14-6-7-15-23(22)29/h2-8,10-12,14-16,19,24H,9,13,17-18H2,1H3,(H,30,33)
InChIKeyZDBSOHYGSWLKEC-UHFFFAOYSA-N
MW490.99 g/mol
LogP5.11
Rot. Bonds7

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (PubChem CID 3901381) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
PubChem CID3901381
Molecular FormulaC28H27ClN2O4
Molecular Weight490.99 g/mol
Exact Mass490.17
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
SMILESCC(OC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C28H27ClN2O4/c1-19(28(34)31-17-9-13-21-12-5-8-16-25(21)31)35-26(32)18-24(20-10-3-2-4-11-20)30-27(33)22-14-6-7-15-23(22)29/h2-8,10-12,14-16,19,24H,9,13,17-18H2,1H3,(H,30,33)
InChIKeyZDBSOHYGSWLKEC-UHFFFAOYSA-N
XLogP5.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.99
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate with MolForge

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Related Compounds

2-chloro-N-[(1S)-3-(2,3-dihydroindol-1-yl)-3-oxo-1-phenylpropyl]benzamide
CID 2115437
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2,3-dichlorobenzoate
CID 29246800
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132912
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3S)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198264
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 7198266
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2436379
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-chlorobenzoate
CID 2078561
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-phenylphenyl)acetate
CID 2426464
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783234
1,3-bis(3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropane-1,3-dione
CID 3397137
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenoxypropan-1-one
CID 2904377
N-[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]-2-methylbenzamide
CID 53037121

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate (CID 3901381) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is CC(OC(=O)CC(NC(=O)c1ccccc1Cl)c1ccccc1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
The InChIKey is ZDBSOHYGSWLKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-19(28(34)31-17-9-13-21-12-5-8-16-25(21)31)35-26(32)18-24(20-10-3-2-4-11-20)30-27(33)22-14-6-7-15-23(22)29/h2-8,10-12,14-16,19,24H,9,13,17-18H2,1H3,(H,30,33).
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate has a molecular weight of 490.99 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 3901381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).