2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C25H25NO3 — CID 1110372

IUPAC2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H25NO3/c1-17-22(25(28)29-16-15-18-9-4-2-5-10-18)23(19-11-6-3-7-12-19)24-20(26-17)13-8-14-21(24)27/h2-7,9-12,23,26H,8,13-16H2,1H3/t23-/m1/s1
InChIKeySLQAPVCSISBIHV-HSZRJFAPSA-N
MW387.48 g/mol
LogP4.44
Rot. Bonds5

About 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1110372) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID1110372
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1
InChIInChI=1S/C25H25NO3/c1-17-22(25(28)29-16-15-18-9-4-2-5-10-18)23(19-11-6-3-7-12-19)24-20(26-17)13-8-14-21(24)27/h2-7,9-12,23,26H,8,13-16H2,1H3/t23-/m1/s1
InChIKeySLQAPVCSISBIHV-HSZRJFAPSA-N
XLogP4.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

2-phenylethyl (4R)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1087381
2-phenylethyl (4S)-4-[4-(dimethylamino)phenyl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110336
2-phenylethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2868099
ethyl 2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2763934
2-phenylethyl (4S)-4-(2-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110348
2-phenylethyl (4R)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1123271
2-phenylethyl (4S)-2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1372666
2-phenylethyl 2-methyl-5-oxo-4-pyridin-1-ium-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 4279161
2-phenylethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122631
2-phenylethyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1110419
2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1221016
2-ethoxyethyl (4R)-4-(4-ethylphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51399207

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1110372) is 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccccc2)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is SLQAPVCSISBIHV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25NO3/c1-17-22(25(28)29-16-15-18-9-4-2-5-10-18)23(19-11-6-3-7-12-19)24-20(26-17)13-8-14-21(24)27/h2-7,9-12,23,26H,8,13-16H2,1H3/t23-/m1/s1.
What are the key properties of 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1110372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).