(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

C23H26N2O4S — CID 26466074

IUPAC(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C23H26N2O4S/c1-29-20-8-4-6-18(16-20)9-12-23(26)25-15-5-7-19-17-21(10-11-22(19)25)30(27,28)24-13-2-3-14-24/h4,6,8-12,16-17H,2-3,5,7,13-15H2,1H3/b12-9+
InChIKeyFKGMMJOSUVNVCB-FMIVXFBMSA-N
MW426.54 g/mol
LogP3.47
Rot. Bonds5

About (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one

(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (PubChem CID 26466074) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
PubChem CID26466074
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1
InChIInChI=1S/C23H26N2O4S/c1-29-20-8-4-6-18(16-20)9-12-23(26)25-15-5-7-19-17-21(10-11-22(19)25)30(27,28)24-13-2-3-14-24/h4,6,8-12,16-17H,2-3,5,7,13-15H2,1H3/b12-9+
InChIKeyFKGMMJOSUVNVCB-FMIVXFBMSA-N
XLogP3.47
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]prop-2-en-1-one
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CID 55438489
(3-methoxyphenyl)-(5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 17418564
(E)-3-(3-methoxyphenyl)-1-(4-piperidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 7528548
2-(3-methylphenoxy)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 26466084
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 3302786
1-[4-[(E)-3-oxo-3-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-1-enyl]phenyl]pyrrolidin-2-one
CID 55491590
1-[(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)sulfonyl]-N-[(3-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 22583528
(E)-3-(2-fluorophenyl)-1-(5-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)prop-2-en-1-one
CID 18206902
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one (CID 26466074) is (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2CCCc3cc(S(=O)(=O)N4CCCC4)ccc32)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
The InChIKey is FKGMMJOSUVNVCB-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-29-20-8-4-6-18(16-20)9-12-23(26)25-15-5-7-19-17-21(10-11-22(19)25)30(27,28)24-13-2-3-14-24/h4,6,8-12,16-17H,2-3,5,7,13-15H2,1H3/b12-9+.
What are the key properties of (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one?
(E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one has a molecular weight of 426.54 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 26466074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).