ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate

C22H26FNO2 — CID 155016691

IUPACethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
SMILESCCOC(=O)C(C)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C22H26FNO2/c1-3-26-22(25)13(2)14-8-15-10-17(11-16(15)9-14)19-6-7-24-21-5-4-18(23)12-20(19)21/h4-7,12-17H,3,8-11H2,1-2H3/t13?,14?,15-,16?,17?/m0/s1
InChIKeyMGVPTUQRKZMNAO-AYXGTZKJSA-N
MW355.45 g/mol
LogP5.09
Rot. Bonds4

About ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate

ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate (PubChem CID 155016691) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
PubChem CID155016691
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Nameethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
SMILESCCOC(=O)C(C)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1
InChIInChI=1S/C22H26FNO2/c1-3-26-22(25)13(2)14-8-15-10-17(11-16(15)9-14)19-6-7-24-21-5-4-18(23)12-20(19)21/h4-7,12-17H,3,8-11H2,1-2H3/t13?,14?,15-,16?,17?/m0/s1
InChIKeyMGVPTUQRKZMNAO-AYXGTZKJSA-N
XLogP5.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

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

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Related Compounds

methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
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)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 147503377
ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate
CID 134203331
(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]propanamide
CID 146266914
ethane;ethyl 2-[4-(6-methylquinolin-4-yl)cyclohexyl]propanoate
CID 145448638
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(3-chlorophenyl)propanamide
CID 155016317
[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] N-ethylcarbamate
CID 155016366
2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]propanamide
CID 155016575
ethyl 3-cyano-2-[4-(6-fluoroquinolin-4-yl)cyclohexyl]propanoate
CID 142471221
6-[3-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-oxobutyl]pyridine-3-carbonitrile;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoyl chloride;6-aminopyridine-3-carbonitrile
CID 158852110
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide;(2S)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 161361633

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate?
The IUPAC name of ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate (CID 155016691) is ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate.
What is the SMILES notation for ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate?
The canonical SMILES for ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate is CCOC(=O)C(C)C1CC2CC(c3ccnc4ccc(F)cc34)C[C@@H]2C1.
What is the InChIKey of ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate?
The InChIKey is MGVPTUQRKZMNAO-AYXGTZKJSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-3-26-22(25)13(2)14-8-15-10-17(11-16(15)9-14)19-6-7-24-21-5-4-18(23)12-20(19)21/h4-7,12-17H,3,8-11H2,1-2H3/t13?,14?,15-,16?,17?/m0/s1.
What are the key properties of ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate?
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate has a molecular weight of 355.45 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate is sourced from PubChem (CID 155016691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).