2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

C28H31NO4 — CID 7089743

IUPAC2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)N=C2CCCC(=O)C21
InChIInChI=1S/C28H31NO4/c1-3-17-32-24-15-8-7-12-21(24)26-25(19(2)29-22-13-9-14-23(30)27(22)26)28(31)33-18-16-20-10-5-4-6-11-20/h4-8,10-12,15,26-27H,3,9,13-14,16-18H2,1-2H3/t26-,27?/m0/s1
InChIKeyLNZYMBLYFGFVGC-QBHOUYDASA-N
MW445.56 g/mol
LogP5.44
Rot. Bonds8

About 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate

2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7089743) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
PubChem CID7089743
Molecular FormulaC28H31NO4
Molecular Weight445.56 g/mol
Exact Mass445.23
IUPAC Name2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
SMILESCCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)N=C2CCCC(=O)C21
InChIInChI=1S/C28H31NO4/c1-3-17-32-24-15-8-7-12-21(24)26-25(19(2)29-22-13-9-14-23(30)27(22)26)28(31)33-18-16-20-10-5-4-6-11-20/h4-8,10-12,15,26-27H,3,9,13-14,16-18H2,1-2H3/t26-,27?/m0/s1
InChIKeyLNZYMBLYFGFVGC-QBHOUYDASA-N
XLogP5.44
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl (4R,4aR)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11896079
[(2S)-oxolan-2-yl]methyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7090090
2-phenylethyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967741
propyl (4R,7R)-2-methyl-5-oxo-7-phenyl-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7088594
propan-2-yl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91513339
butyl (4R,4aR)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 11899409
cyclohexyl (4R)-4-(2-ethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967770
2-phenylethyl (4R)-6-methyl-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089322
2-phenoxyethyl (4S)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7089784
2-phenylethyl (4R,7S)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089885
2-phenylethyl (4R,7R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-7-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7089887
ethyl (4R)-4-(2-butoxyphenyl)-2,7,7-trimethyl-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxylate
CID 7168510

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7089743) is 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCCOc1ccccc1[C@H]1C(C(=O)OCCc2ccccc2)=C(C)N=C2CCCC(=O)C21.
What is the InChIKey of 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
The InChIKey is LNZYMBLYFGFVGC-QBHOUYDASA-N. The full InChI is InChI=1S/C28H31NO4/c1-3-17-32-24-15-8-7-12-21(24)26-25(19(2)29-22-13-9-14-23(30)27(22)26)28(31)33-18-16-20-10-5-4-6-11-20/h4-8,10-12,15,26-27H,3,9,13-14,16-18H2,1-2H3/t26-,27?/m0/s1.
What are the key properties of 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate?
2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4S)-2-methyl-5-oxo-4-(2-propoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7089743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).