methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate

C21H27NO3 — CID 101093638

IUPACmethyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccccc2)C2=C(C)CCC[C@@]2(C)C1C
InChIInChI=1S/C21H27NO3/c1-14-9-8-12-21(3)15(2)17(20(24)25-4)19(23)22(18(14)21)13-16-10-6-5-7-11-16/h5-7,10-11,15,17H,8-9,12-13H2,1-4H3/t15?,17?,21-/m0/s1
InChIKeyJMKQNDRORVBMOW-GRXDXKALSA-N
MW341.45 g/mol
LogP3.92
Rot. Bonds3

About methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate

methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 101093638) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate
PubChem CID101093638
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate
SMILESCOC(=O)C1C(=O)N(Cc2ccccc2)C2=C(C)CCC[C@@]2(C)C1C
InChIInChI=1S/C21H27NO3/c1-14-9-8-12-21(3)15(2)17(20(24)25-4)19(23)22(18(14)21)13-16-10-6-5-7-11-16/h5-7,10-11,15,17H,8-9,12-13H2,1-4H3/t15?,17?,21-/m0/s1
InChIKeyJMKQNDRORVBMOW-GRXDXKALSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 2-(7-fluoro-3-heptyl-2-methoxycarbonyl-1H-isoquinolin-1-yl)propanedioate
CID 16759319
methyl (3S,4aS)-1-benzyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300082
Ethyl 3-[benzyl(methyl)amino]-2-cyclohexyl-3-oxopropanoate
CID 2899015
Ethyl 3-benzyl-1-(3-methyl-2-butenoyl)-3-piperidinecarboxylate
CID 23724078
methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300093
methyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,6,7,8-hexahydrocyclohepta[b]pyridine-4a-carboxylate
CID 53300095
ethyl (3S,4aS)-3-[2-(azepan-1-yl)-2-oxoethyl]-1-benzyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53383814
methyl (3S,4aR)-3-[2-(benzylamino)-2-oxoethyl]-6,6-dimethyl-1-octyl-2-oxo-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383899
methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383919
methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383930
methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383933
1-Tert-butyl 3-methyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 53420138

Frequently Asked Questions

What is the IUPAC name of methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate?
The IUPAC name of methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate (CID 101093638) is methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate.
What is the SMILES notation for methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate?
The canonical SMILES for methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate is COC(=O)C1C(=O)N(Cc2ccccc2)C2=C(C)CCC[C@@]2(C)C1C.
What is the InChIKey of methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate?
The InChIKey is JMKQNDRORVBMOW-GRXDXKALSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14-9-8-12-21(3)15(2)17(20(24)25-4)19(23)22(18(14)21)13-16-10-6-5-7-11-16/h5-7,10-11,15,17H,8-9,12-13H2,1-4H3/t15?,17?,21-/m0/s1.
What are the key properties of methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate?
methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 101093638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).