(2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

C21H22N2O3 — CID 51935797

IUPAC(2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCOc1cccc(/C=C/C(=O)N2c3ccccc3[C@H](C(N)=O)C[C@@H]2C)c1
InChIInChI=1S/C21H22N2O3/c1-14-12-18(21(22)25)17-8-3-4-9-19(17)23(14)20(24)11-10-15-6-5-7-16(13-15)26-2/h3-11,13-14,18H,12H2,1-2H3,(H2,22,25)/b11-10+/t14-,18+/m0/s1
InChIKeyRLAYFFLOLVZFBU-LVDURTMUSA-N
MW350.42 g/mol
LogP3.10
Rot. Bonds4

About (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide

(2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (PubChem CID 51935797) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
PubChem CID51935797
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
SMILESCOc1cccc(/C=C/C(=O)N2c3ccccc3[C@H](C(N)=O)C[C@@H]2C)c1
InChIInChI=1S/C21H22N2O3/c1-14-12-18(21(22)25)17-8-3-4-9-19(17)23(14)20(24)11-10-15-6-5-7-16(13-15)26-2/h3-11,13-14,18H,12H2,1-2H3,(H2,22,25)/b11-10+/t14-,18+/m0/s1
InChIKeyRLAYFFLOLVZFBU-LVDURTMUSA-N
XLogP3.10
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935794
(2S,4S)-1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 51935791
(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 106671102
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 126772666
(E)-1-(3-hydroxyazetidin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 55178588
N-[2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 5290618
N-[(2R,4R)-2-methyl-1-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-2H-quinolin-4-yl]-N-phenylacetamide
CID 5497812
N-[1-[3-(4-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-phenylbenzamide
CID 3108035
1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 76952541
(2R,4S)-1-[(1S,3R)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarbonyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide
CID 124856955
(E)-1-[(2R,4R)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1312733
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 163085095

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The IUPAC name of (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide (CID 51935797) is (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The canonical SMILES for (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is COc1cccc(/C=C/C(=O)N2c3ccccc3[C@H](C(N)=O)C[C@@H]2C)c1.
What is the InChIKey of (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
The InChIKey is RLAYFFLOLVZFBU-LVDURTMUSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-14-12-18(21(22)25)17-8-3-4-9-19(17)23(14)20(24)11-10-15-6-5-7-16(13-15)26-2/h3-11,13-14,18H,12H2,1-2H3,(H2,22,25)/b11-10+/t14-,18+/m0/s1.
What are the key properties of (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide?
(2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]-2-methyl-3,4-dihydro-2H-quinoline-4-carboxamide is sourced from PubChem (CID 51935797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).