[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C26H30N2O5S — CID 71954487

IUPAC[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C26H30N2O5S/c29-25(28-19-7-9-22-8-3-4-10-24(22)28)20-33-26(30)16-13-21-11-14-23(15-12-21)34(31,32)27-17-5-1-2-6-18-27/h3-4,8,10-16H,1-2,5-7,9,17-20H2
InChIKeyILLMXRSSVJNXNS-UHFFFAOYSA-N
MW482.60 g/mol
LogP3.79
Rot. Bonds6

About [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 71954487) has the molecular formula C26H30N2O5S and a molecular weight of 482.60 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID71954487
Molecular FormulaC26H30N2O5S
Molecular Weight482.60 g/mol
Exact Mass482.19
IUPAC Name[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESO=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C26H30N2O5S/c29-25(28-19-7-9-22-8-3-4-10-24(22)28)20-33-26(30)16-13-21-11-14-23(15-12-21)34(31,32)27-17-5-1-2-6-18-27/h3-4,8,10-16H,1-2,5-7,9,17-20H2
InChIKeyILLMXRSSVJNXNS-UHFFFAOYSA-N
XLogP3.79
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate with MolForge

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Related Compounds

phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3875644
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 7808503
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 6165830
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 5078177
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 2574061
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 39882351
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4811910
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] (E)-3-(3-chloro-1-benzothiophen-2-yl)prop-2-enoate
CID 7721380
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 71954487) is [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is O=C(C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1)OCC(=O)N1CCCc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is ILLMXRSSVJNXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5S/c29-25(28-19-7-9-22-8-3-4-10-24(22)28)20-33-26(30)16-13-21-11-14-23(15-12-21)34(31,32)27-17-5-1-2-6-18-27/h3-4,8,10-16H,1-2,5-7,9,17-20H2.
What are the key properties of [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 482.60 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 71954487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).