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

C22H21NO3 — CID 4079042

IUPACmethyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1cccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-13-19(22(25)26-2)20(21-17(23-13)11-6-12-18(21)24)16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-11,20-21,23H,6,12H2,1-2H3
InChIKeyZJGVIWCZUJEKKD-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.84
Rot. Bonds2

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

methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4079042) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4079042
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Namemethyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1cccc2ccccc12
InChIInChI=1S/C22H21NO3/c1-13-19(22(25)26-2)20(21-17(23-13)11-6-12-18(21)24)16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-11,20-21,23H,6,12H2,1-2H3
InChIKeyZJGVIWCZUJEKKD-UHFFFAOYSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl 4-(4-methoxycarbonylphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5069316
methyl 4-(2,5-difluorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3385256
methyl 2-methyl-4-(5-methylthiophen-2-yl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4200119
propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3670987
methyl 2-methyl-5-oxo-4-thiophen-3-yl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4055941
methyl 2-methyl-5-oxo-4-(4-propan-2-ylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 5055791
methyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4740402
methyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 793251
methyl 4-(3-hydroxy-4-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4284679
2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4232915
2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4081623
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4079042) is methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is COC(=O)C1=C(C)NC2=CCCC(=O)C2C1c1cccc2ccccc12.
What is the InChIKey of methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is ZJGVIWCZUJEKKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-13-19(22(25)26-2)20(21-17(23-13)11-6-12-18(21)24)16-10-5-8-14-7-3-4-9-15(14)16/h3-5,7-11,20-21,23H,6,12H2,1-2H3.
What are the key properties of methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4079042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).