tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate

C29H37FN2O6 — CID 118904431

IUPACtert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCc3c(OCC4(CO)CCN(C(=O)OC(C)(C)C)CC4)ccc(F)c32)cc1
InChIInChI=1S/C29H37FN2O6/c1-28(2,3)38-27(35)31-15-13-29(18-33,14-16-31)19-37-24-11-10-23(30)26-22(24)9-12-25(34)32(26)17-20-5-7-21(36-4)8-6-20/h5-8,10-11,33H,9,12-19H2,1-4H3
InChIKeyOEIPMVAZGXCBIF-UHFFFAOYSA-N
MW528.62 g/mol
LogP4.70
Rot. Bonds7

About tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate

tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 118904431) has the molecular formula C29H37FN2O6 and a molecular weight of 528.62 g/mol. Its IUPAC name is tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID118904431
Molecular FormulaC29H37FN2O6
Molecular Weight528.62 g/mol
Exact Mass528.26
IUPAC Nametert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate
SMILESCOc1ccc(CN2C(=O)CCc3c(OCC4(CO)CCN(C(=O)OC(C)(C)C)CC4)ccc(F)c32)cc1
InChIInChI=1S/C29H37FN2O6/c1-28(2,3)38-27(35)31-15-13-29(18-33,14-16-31)19-37-24-11-10-23(30)26-22(24)9-12-25(34)32(26)17-20-5-7-21(36-4)8-6-20/h5-8,10-11,33H,9,12-19H2,1-4H3
InChIKeyOEIPMVAZGXCBIF-UHFFFAOYSA-N
XLogP4.70
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.62
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylate
CID 118904817
4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-isocyanatopiperidine-1-carboxylic acid
CID 118904927
tert-butyl (3R,4R)-4-[[8-chloro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3,4-dihydroxypiperidine-1-carboxylate
CID 140808519
8-fluoro-1-[(4-methoxyphenyl)methyl]-5-(methylsulfanylmethoxy)-3,4-dihydroquinolin-2-one
CID 118904602
4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-3-hydroxypiperidine-1-carboxylic acid
CID 118904483
1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylic acid
CID 118904181
[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl 3,6-dihydro-2H-pyridine-1-carboxylate
CID 142798174
ethyl 1-(2,5-difluorophenyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylate
CID 118904475
8-fluoro-5-[[(3S,4S)-4-hydroxy-3-methoxypiperidin-4-yl]methoxy]-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118905128
5-[[4-amino-1-(4-chloro-2-fluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118903952
5-[[4-amino-1-(4-chloro-2,6-difluorophenyl)piperidin-4-yl]methoxy]-8-chloro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904161
5-[[1-[2-chloro-4-(trifluoromethyl)phenyl]-4-isocyanatopiperidin-4-yl]methoxy]-8-fluoro-1-[(4-methoxyphenyl)methyl]-3,4-dihydroquinolin-2-one
CID 118904358

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate (CID 118904431) is tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate is COc1ccc(CN2C(=O)CCc3c(OCC4(CO)CCN(C(=O)OC(C)(C)C)CC4)ccc(F)c32)cc1.
What is the InChIKey of tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is OEIPMVAZGXCBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN2O6/c1-28(2,3)38-27(35)31-15-13-29(18-33,14-16-31)19-37-24-11-10-23(30)26-22(24)9-12-25(34)32(26)17-20-5-7-21(36-4)8-6-20/h5-8,10-11,33H,9,12-19H2,1-4H3.
What are the key properties of tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate?
tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 528.62 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]-4-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 118904431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).