methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate

C16H21NO2 — CID 101230926

IUPACmethyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate
SMILESCOC(=O)[C@@]12CCCCC[C@H]1Nc1ccccc1C2
InChIInChI=1S/C16H21NO2/c1-19-15(18)16-10-6-2-3-9-14(16)17-13-8-5-4-7-12(13)11-16/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3/t14-,16-/m1/s1
InChIKeyNHRPJUYLWOAYJR-GDBMZVCRSA-N
MW259.35 g/mol
LogP3.15
Rot. Bonds1

About methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate

methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate (PubChem CID 101230926) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate.

Molecular Properties

Compound Namemethyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate
PubChem CID101230926
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Namemethyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate
SMILESCOC(=O)[C@@]12CCCCC[C@H]1Nc1ccccc1C2
InChIInChI=1S/C16H21NO2/c1-19-15(18)16-10-6-2-3-9-14(16)17-13-8-5-4-7-12(13)11-16/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3/t14-,16-/m1/s1
InChIKeyNHRPJUYLWOAYJR-GDBMZVCRSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate?
The IUPAC name of methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate (CID 101230926) is methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate.
What is the SMILES notation for methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate?
The canonical SMILES for methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate is COC(=O)[C@@]12CCCCC[C@H]1Nc1ccccc1C2.
What is the InChIKey of methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate?
The InChIKey is NHRPJUYLWOAYJR-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H21NO2/c1-19-15(18)16-10-6-2-3-9-14(16)17-13-8-5-4-7-12(13)11-16/h4-5,7-8,14,17H,2-3,6,9-11H2,1H3/t14-,16-/m1/s1.
What are the key properties of methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate?
methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5aR,10aR)-5,5a,6,7,8,9,10,11-octahydrocyclohepta[b]quinoline-10a-carboxylate is sourced from PubChem (CID 101230926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).