dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate

C22H25NO5 — CID 134922785

IUPACdimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCC(=O)N([C@@H](C)c3ccccc3)C2=C(C)C1
InChIInChI=1S/C22H25NO5/c1-13-12-17(21(25)27-3)19(22(26)28-4)16-10-11-18(24)23(20(13)16)14(2)15-8-6-5-7-9-15/h5-9,14,16H,10-12H2,1-4H3/t14-,16?/m0/s1
InChIKeyVNYIEXPIRKNERS-LBAUFKAWSA-N
MW383.44 g/mol
LogP3.31
Rot. Bonds4

About dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate

dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate (PubChem CID 134922785) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate
PubChem CID134922785
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Namedimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2CCC(=O)N([C@@H](C)c3ccccc3)C2=C(C)C1
InChIInChI=1S/C22H25NO5/c1-13-12-17(21(25)27-3)19(22(26)28-4)16-10-11-18(24)23(20(13)16)14(2)15-8-6-5-7-9-15/h5-9,14,16H,10-12H2,1-4H3/t14-,16?/m0/s1
InChIKeyVNYIEXPIRKNERS-LBAUFKAWSA-N
XLogP3.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate with MolForge

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Related Compounds

methyl 2-methyl-5-oxo-1-(1-phenylethyl)-4,5-dihydro-1H-pyrrole-3-carboxylate
CID 2953069
methyl 5-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3H-pyrrole-4-carboxylate
CID 923213
Methyl 4-[2-(4-fluorophenyl)-5-oxopyrrolidin-1-yl]-5-methylcyclohexa-1,3-diene-1-carboxylate
CID 130427818
Methyl 5-[benzoyl(methyl)amino]-6-fluoro-6-methylcyclohexa-1,3-diene-1-carboxylate
CID 139498276
Trimethyl 2-phenyl-2,5-dihydropyrrole-1,3,4-tricarboxylate
CID 13585037
trimethyl 8-methyl-3-phenyl-3,4,4a,7-tetrahydro-1H-isoquinoline-2,5,6-tricarboxylate
CID 91396234
Methyl 3-(1-benzyl-2-methoxy-3-methyl-5-oxopyrrol-2-yl)propanoate
CID 134905181
5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione
CID 134922784
dimethyl (Z)-2-methyl-3-[methyl(1-phenylethyl)amino]hex-2-enedioate
CID 137278654
ethyl (Z)-2-benzyl-3-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]but-2-enoate
CID 146168109
dimethyl 2-(1-benzyl-2-oxo-5H-quinolin-5-id-4-yl)but-2-enedioate;palladium(2+)
CID 162401210
ethyl 2-[(2R)-1-benzyl-6-oxo-2,3-dihydropyridin-2-yl]cyclohexene-1-carboxylate
CID 166447632

Frequently Asked Questions

What is the IUPAC name of dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate?
The IUPAC name of dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate (CID 134922785) is dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate?
The canonical SMILES for dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2CCC(=O)N([C@@H](C)c3ccccc3)C2=C(C)C1.
What is the InChIKey of dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate?
The InChIKey is VNYIEXPIRKNERS-LBAUFKAWSA-N. The full InChI is InChI=1S/C22H25NO5/c1-13-12-17(21(25)27-3)19(22(26)28-4)16-10-11-18(24)23(20(13)16)14(2)15-8-6-5-7-9-15/h5-9,14,16H,10-12H2,1-4H3/t14-,16?/m0/s1.
What are the key properties of dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate?
dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate has a molecular weight of 383.44 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate is sourced from PubChem (CID 134922785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).