methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate

C20H23NO2 — CID 12556188

IUPACmethyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(N2C3=C(CCCC3)CC3=C2CCC3)cc1
InChIInChI=1S/C20H23NO2/c1-23-20(22)14-9-11-17(12-10-14)21-18-7-3-2-5-15(18)13-16-6-4-8-19(16)21/h9-12H,2-8,13H2,1H3
InChIKeyNLRQOCZLYKHXLN-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.95
Rot. Bonds2

About methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate

methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate (PubChem CID 12556188) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate
PubChem CID12556188
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate
SMILESCOC(=O)c1ccc(N2C3=C(CCCC3)CC3=C2CCC3)cc1
InChIInChI=1S/C20H23NO2/c1-23-20(22)14-9-11-17(12-10-14)21-18-7-3-2-5-15(18)13-16-6-4-8-19(16)21/h9-12H,2-8,13H2,1H3
InChIKeyNLRQOCZLYKHXLN-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate with MolForge

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Related Compounds

methyl 4-[(1R,2S,6R,7R)-10-cyclohexylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21311446
methyl 4-[(3aS,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 6566625
methyl 4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 6542389
methyl 4-[10-(4-methoxycarbonylphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoate
CID 2849015
methyl 4-(3,3-dimethyl-2,5-dioxopyrrolidin-1-yl)benzoate
CID 22730271
methyl 4-[(1S,2S,6S,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 6543396
methyl 4-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124752154
methyl 4-[(1R,2R,6R,7R)-3,5-dioxospiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-4-yl]benzoate
CID 98171819
methyl 4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzoate
CID 1278506
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
[(3S)-1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]-(2-methoxy-2-oxoethyl)azanium
CID 6923125
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate?
The IUPAC name of methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate (CID 12556188) is methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate.
What is the SMILES notation for methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate?
The canonical SMILES for methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate is COC(=O)c1ccc(N2C3=C(CCCC3)CC3=C2CCC3)cc1.
What is the InChIKey of methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate?
The InChIKey is NLRQOCZLYKHXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-23-20(22)14-9-11-17(12-10-14)21-18-7-3-2-5-15(18)13-16-6-4-8-19(16)21/h9-12H,2-8,13H2,1H3.
What are the key properties of methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate?
methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate has a molecular weight of 309.41 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2,3,5,6,7,8,9-octahydrocyclopenta[b]quinolin-4-yl)benzoate is sourced from PubChem (CID 12556188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).