prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

C22H23NO5 — CID 7089054

IUPACprop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H23NO5/c1-4-12-28-22(26)18-13(2)23-16-6-5-7-17(24)20(16)19(18)14-8-10-15(11-9-14)21(25)27-3/h4,8-11,18-19H,1,5-7,12H2,2-3H3/t18?,19-/m1/s1
InChIKeyZHMGHSBGFIRCGN-MUMRKEEXSA-N
MW381.43 g/mol
LogP3.38
Rot. Bonds5

About prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate

prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089054) has the molecular formula C22H23NO5 and a molecular weight of 381.43 g/mol. Its IUPAC name is prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID7089054
Molecular FormulaC22H23NO5
Molecular Weight381.43 g/mol
Exact Mass381.16
IUPAC Nameprop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
SMILESC=CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C22H23NO5/c1-4-12-28-22(26)18-13(2)23-16-6-5-7-17(24)20(16)19(18)14-8-10-15(11-9-14)21(25)27-3/h4,8-11,18-19H,1,5-7,12H2,2-3H3/t18?,19-/m1/s1
InChIKeyZHMGHSBGFIRCGN-MUMRKEEXSA-N
XLogP3.38
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6936394
propyl (4R)-4-(4-methoxycarbonylphenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7089307
methyl (4S)-2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960447
methyl (3R,4S)-4-[4-(diethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7313770
2-ethoxyethyl (4R)-4-(4-iodophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7230293
prop-2-enyl (4S,7R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7103535
benzyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7088047
(4-methoxyphenyl)methyl (4R)-4-(4-bromophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7089920
methyl (4R)-2-methyl-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6926014
2-phenylethyl (4R)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969164
2-phenylethyl (4S)-2-methyl-5-oxo-4-pyridin-4-yl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6969163
ethyl (4R)-4-(3-bromo-4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7085839

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7089054) is prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is C=CCOC(=O)C1C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1.
What is the InChIKey of prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is ZHMGHSBGFIRCGN-MUMRKEEXSA-N. The full InChI is InChI=1S/C22H23NO5/c1-4-12-28-22(26)18-13(2)23-16-6-5-7-17(24)20(16)19(18)14-8-10-15(11-9-14)21(25)27-3/h4,8-11,18-19H,1,5-7,12H2,2-3H3/t18?,19-/m1/s1.
What are the key properties of prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?
prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (4S)-4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).