2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C25H25NO3 — CID 4081623

IUPAC2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2)C2C(=O)CCC=C2N1
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/h2-7,9-13,23-24,26H,8,14-16H2,1H3
InChIKeyXQOWXCSTLIRGHF-UHFFFAOYSA-N
MW387.48 g/mol
LogP4.30
Rot. Bonds5

About 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4081623) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4081623
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2)C2C(=O)CCC=C2N1
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/h2-7,9-13,23-24,26H,8,14-16H2,1H3
InChIKeyXQOWXCSTLIRGHF-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4750732
2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4232915
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281
2-phenylethyl 2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4083485
methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4258915
methyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5055791
2-phenylethyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967741
2-phenylethyl (4S)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1110372
propan-2-yl 4-(3-bromophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3503357
methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4079042
methyl 2-methyl-5-oxo-4-thiophen-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4055941

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4081623) is 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2ccccc2)C2C(=O)CCC=C2N1.
What is the InChIKey of 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is XQOWXCSTLIRGHF-UHFFFAOYSA-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/h2-7,9-13,23-24,26H,8,14-16H2,1H3.
What are the key properties of 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4081623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).