ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone

C39H50N2O11 — CID 91353525

IUPACethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone
SMILESCC.COOCc1ccc2c(OC3CC[C@H](C(=O)O)C3)cc(OC)cc2n1.COOCc1ccc2c(OC3CC[C@H](C(C)=O)C3)cc(OC)cc2n1
InChIInChI=1S/C19H23NO5.C18H21NO6.C2H6/c1-12(21)13-4-6-15(8-13)25-19-10-16(22-2)9-18-17(19)7-5-14(20-18)11-24-23-3;1-22-14-8-16-15(6-4-12(19-16)10-24-23-2)17(9-14)25-13-5-3-11(7-13)18(20)21;1-2/h5,7,9-10,13,15H,4,6,8,11H2,1-3H3;4,6,8-9,11,13H,3,5,7,10H2,1-2H3,(H,20,21);1-2H3/t13-,15?;11-,13?;/m00./s1
InChIKeyNXRVBAGLEVNEQV-NJUFXRKZSA-N
MW722.83 g/mol
LogP7.44
Rot. Bonds14

About ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone

ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone (PubChem CID 91353525) has the molecular formula C39H50N2O11 and a molecular weight of 722.83 g/mol. Its IUPAC name is ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone.

Molecular Properties

Compound Nameethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone
PubChem CID91353525
Molecular FormulaC39H50N2O11
Molecular Weight722.83 g/mol
Exact Mass722.34
IUPAC Nameethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone
SMILESCC.COOCc1ccc2c(OC3CC[C@H](C(=O)O)C3)cc(OC)cc2n1.COOCc1ccc2c(OC3CC[C@H](C(C)=O)C3)cc(OC)cc2n1
InChIInChI=1S/C19H23NO5.C18H21NO6.C2H6/c1-12(21)13-4-6-15(8-13)25-19-10-16(22-2)9-18-17(19)7-5-14(20-18)11-24-23-3;1-22-14-8-16-15(6-4-12(19-16)10-24-23-2)17(9-14)25-13-5-3-11(7-13)18(20)21;1-2/h5,7,9-10,13,15H,4,6,8,11H2,1-3H3;4,6,8-9,11,13H,3,5,7,10H2,1-2H3,(H,20,21);1-2H3/t13-,15?;11-,13?;/m00./s1
InChIKeyNXRVBAGLEVNEQV-NJUFXRKZSA-N
XLogP7.44
TPSA153.99 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.83
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone with MolForge

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Related Compounds

1-[3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentyl]ethanone
CID 22082813
3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentane-1-carbaldehyde
CID 20711976
cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 59963737
(1R,2S,4S)-2-amino-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxylic acid
CID 69315373
(1R,2S,4R)-2-acetamido-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentane-1-carboxylic acid
CID 59441103
(2S)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 143643438
4-[(4-methoxy-6-methyl-2-pyridinyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451198
1-[3-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]ethanone
CID 141203944
cis-methyl (1R,2R)-2-ethenyl-1-[[(1S)-3-[2-[(2Z)-2-hydrazinylideneacetyl]-7-methoxyquinolin-4-yl]oxycyclopentanecarbonyl]amino]cyclopropane-1-carboxylate
CID 91022448
1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-4-carboxylic acid
CID 118759012
3-(2,6-difluoro-4-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 103551753
trans-(1S,3S)-3-[[2-(difluoromethyl)-6-ethyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166992239

Frequently Asked Questions

What is the IUPAC name of ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone?
The IUPAC name of ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone (CID 91353525) is ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone.
What is the SMILES notation for ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone?
The canonical SMILES for ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone is CC.COOCc1ccc2c(OC3CC[C@H](C(=O)O)C3)cc(OC)cc2n1.COOCc1ccc2c(OC3CC[C@H](C(C)=O)C3)cc(OC)cc2n1.
What is the InChIKey of ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone?
The InChIKey is NXRVBAGLEVNEQV-NJUFXRKZSA-N. The full InChI is InChI=1S/C19H23NO5.C18H21NO6.C2H6/c1-12(21)13-4-6-15(8-13)25-19-10-16(22-2)9-18-17(19)7-5-14(20-18)11-24-23-3;1-22-14-8-16-15(6-4-12(19-16)10-24-23-2)17(9-14)25-13-5-3-11(7-13)18(20)21;1-2/h5,7,9-10,13,15H,4,6,8,11H2,1-3H3;4,6,8-9,11,13H,3,5,7,10H2,1-2H3,(H,20,21);1-2H3/t13-,15?;11-,13?;/m00./s1.
What are the key properties of ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone?
ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone has a molecular weight of 722.83 g/mol, XLogP of 7.44, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentane-1-carboxylic acid;1-[(1S)-3-[7-methoxy-2-(methylperoxymethyl)quinolin-5-yl]oxycyclopentyl]ethanone is sourced from PubChem (CID 91353525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).