[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

C24H22N2O5 — CID 16510699

IUPAC[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OC(C)C(=O)N3CCCc4ccccc43)cc2C1=O
InChIInChI=1S/C24H22N2O5/c1-3-12-26-22(28)18-11-10-17(14-19(18)23(26)29)24(30)31-15(2)21(27)25-13-6-8-16-7-4-5-9-20(16)25/h3-5,7,9-11,14-15H,1,6,8,12-13H2,2H3
InChIKeyYBQSQIJHLRLNSJ-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.99
Rot. Bonds5

About [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate

[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (PubChem CID 16510699) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.

Molecular Properties

Compound Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
PubChem CID16510699
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
SMILESC=CCN1C(=O)c2ccc(C(=O)OC(C)C(=O)N3CCCc4ccccc43)cc2C1=O
InChIInChI=1S/C24H22N2O5/c1-3-12-26-22(28)18-11-10-17(14-19(18)23(26)29)24(30)31-15(2)21(27)25-13-6-8-16-7-4-5-9-20(16)25/h3-5,7,9-11,14-15H,1,6,8,12-13H2,2H3
InChIKeyYBQSQIJHLRLNSJ-UHFFFAOYSA-N
XLogP2.99
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738553
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4239249
[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxylate
CID 42898237
(1-morpholin-4-yl-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510691
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 8601006
(1-anilino-1-oxopropan-2-yl) 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 16510690
[(2R)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 29246718
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfanyl)benzoate
CID 46519159
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18157994
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 41213578
[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl] naphthalene-2-carboxylate
CID 2661530
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7359853

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The IUPAC name of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate (CID 16510699) is [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate.
What is the SMILES notation for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The canonical SMILES for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is C=CCN1C(=O)c2ccc(C(=O)OC(C)C(=O)N3CCCc4ccccc43)cc2C1=O.
What is the InChIKey of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
The InChIKey is YBQSQIJHLRLNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-3-12-26-22(28)18-11-10-17(14-19(18)23(26)29)24(30)31-15(2)21(27)25-13-6-8-16-7-4-5-9-20(16)25/h3-5,7,9-11,14-15H,1,6,8,12-13H2,2H3.
What are the key properties of [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate?
[1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate has a molecular weight of 418.45 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate is sourced from PubChem (CID 16510699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).