methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate

C18H21NO5 — CID 73358168

IUPACmethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
SMILESCOC(=O)C1CC2C(=O)CC(c3ccccc3OC)CC2NC1=O
InChIInChI=1S/C18H21NO5/c1-23-16-6-4-3-5-11(16)10-7-14-12(15(20)8-10)9-13(17(21)19-14)18(22)24-2/h3-6,10,12-14H,7-9H2,1-2H3,(H,19,21)
InChIKeyXZWQSQFHOHKRSA-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.44
Rot. Bonds3

About methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate

methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate (PubChem CID 73358168) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
PubChem CID73358168
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
SMILESCOC(=O)C1CC2C(=O)CC(c3ccccc3OC)CC2NC1=O
InChIInChI=1S/C18H21NO5/c1-23-16-6-4-3-5-11(16)10-7-14-12(15(20)8-10)9-13(17(21)19-14)18(22)24-2/h3-6,10,12-14H,7-9H2,1-2H3,(H,19,21)
InChIKeyXZWQSQFHOHKRSA-UHFFFAOYSA-N
XLogP1.44
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate
CID 73374268
methyl (2S,4R)-4-(2-methoxyphenyl)piperidine-2-carboxylate
CID 96530315
methyl (3R,5R)-5-(2-methoxyphenyl)piperidine-3-carboxylate
CID 99942730
methyl (3S,5S)-5-(2-methoxyphenyl)piperidine-3-carboxylate
CID 99942732
dimethyl (1R,4S,5S,7R)-5-hydroxy-7-(2-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 15761619
(4R,7R)-4-(3-hydroxyphenyl)-7-(2-methoxyphenyl)-2-methyl-5-oxo-4,4a,6,7,8,8a-hexahydro-1H-quinoline-3-carboxylic acid
CID 177360993
methyl (3R,4R)-4-(2-methoxyphenyl)pyrrolidine-3-carboxylate
CID 51441231
(5R)-5-(2-methoxyphenyl)imidazolidine-2,4-dione
CID 94255380
1-cyclopropyl-2-methoxybenzene;ethane
CID 144769798
1-chloro-3-(2-methoxyphenyl)cycloheptane
CID 64507062
1-(3-chlorocyclohexyl)-2-methoxybenzene
CID 64516358
(4R)-4-(2-methoxyphenyl)pyrrolidin-2-one
CID 15895393

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
The IUPAC name of methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate (CID 73358168) is methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate is COC(=O)C1CC2C(=O)CC(c3ccccc3OC)CC2NC1=O.
What is the InChIKey of methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
The InChIKey is XZWQSQFHOHKRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-23-16-6-4-3-5-11(16)10-7-14-12(15(20)8-10)9-13(17(21)19-14)18(22)24-2/h3-6,10,12-14H,7-9H2,1-2H3,(H,19,21).
What are the key properties of methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate?
methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate has a molecular weight of 331.37 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-methoxyphenyl)-2,5-dioxo-1,3,4,4a,6,7,8,8a-octahydroquinoline-3-carboxylate is sourced from PubChem (CID 73358168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).