methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate

C22H26FNO2 — CID 155087696

IUPACmethyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1
InChIInChI=1S/C22H26FNO2/c1-22(2,21(25)26-3)16-10-13-8-15(9-14(13)11-16)18-6-7-24-20-5-4-17(23)12-19(18)20/h4-7,12-16H,8-11H2,1-3H3/t13-,14+,15?,16?
InChIKeyKIMHLZLFBRGWFJ-PJPHBNEVSA-N
MW355.45 g/mol
LogP5.09
Rot. Bonds3

About methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate

methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate (PubChem CID 155087696) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
PubChem CID155087696
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Namemethyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1
InChIInChI=1S/C22H26FNO2/c1-22(2,21(25)26-3)16-10-13-8-15(9-14(13)11-16)18-6-7-24-20-5-4-17(23)12-19(18)20/h4-7,12-16H,8-11H2,1-3H3/t13-,14+,15?,16?
InChIKeyKIMHLZLFBRGWFJ-PJPHBNEVSA-N
XLogP5.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate with MolForge

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Related Compounds

ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155016727
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)-2-methylpropanamide
CID 155087681
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(6-chloro-3-pyridinyl)-2-methylpropanamide
CID 155016405
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
CID 155087987
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methyl-N-(5-prop-1-ynyl-2-pyridinyl)propanamide
CID 155087691
[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate
CID 155016366
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)
CID 163528294
3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine
CID 155016751
3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-3-amino-1-(6-ethynyl-3-pyridinyl)butan-2-one
CID 159379240
methyl 2-[4-(6-fluoroquinolin-4-yl)cyclohexylidene]acetate
CID 138664999

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate (CID 155087696) is methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate is COC(=O)C(C)(C)C1C[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@H]2C1.
What is the InChIKey of methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate?
The InChIKey is KIMHLZLFBRGWFJ-PJPHBNEVSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-22(2,21(25)26-3)16-10-13-8-15(9-14(13)11-16)18-6-7-24-20-5-4-17(23)12-19(18)20/h4-7,12-16H,8-11H2,1-3H3/t13-,14+,15?,16?.
What are the key properties of methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate?
methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate has a molecular weight of 355.45 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate is sourced from PubChem (CID 155087696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).