benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate

C33H38N2O6 — CID 68502032

IUPACbenzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)CCc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(O)cc3)cc21
InChIInChI=1S/C33H38N2O6/c1-39-19-5-17-35-30-20-25(8-9-27(30)12-15-32(35)37)23-40-31-21-34(33(38)41-22-24-6-3-2-4-7-24)18-16-29(31)26-10-13-28(36)14-11-26/h2-4,6-11,13-14,20,29,31,36H,5,12,15-19,21-23H2,1H3
InChIKeyMPGUEYGTCJKZMZ-UHFFFAOYSA-N
MW558.68 g/mol
LogP5.42
Rot. Bonds10

About benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate

benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate (PubChem CID 68502032) has the molecular formula C33H38N2O6 and a molecular weight of 558.68 g/mol. Its IUPAC name is benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate
PubChem CID68502032
Molecular FormulaC33H38N2O6
Molecular Weight558.68 g/mol
Exact Mass558.27
IUPAC Namebenzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate
SMILESCOCCCN1C(=O)CCc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(O)cc3)cc21
InChIInChI=1S/C33H38N2O6/c1-39-19-5-17-35-30-20-25(8-9-27(30)12-15-32(35)37)23-40-31-21-34(33(38)41-22-24-6-3-2-4-7-24)18-16-29(31)26-10-13-28(36)14-11-26/h2-4,6-11,13-14,20,29,31,36H,5,12,15-19,21-23H2,1H3
InChIKeyMPGUEYGTCJKZMZ-UHFFFAOYSA-N
XLogP5.42
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid
CID 68501130
benzyl 4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
CID 68500724
3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-[4-[4-(2-methylphenoxy)butoxy]phenyl]piperidine-1-carboxylic acid
CID 68501944
tert-butyl 4-[4-[4-(2-methoxyphenoxy)butoxy]phenyl]-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate
CID 68502972
benzyl 4-[4-[1-(1,3-benzoxazol-2-yl)azetidin-3-yl]oxyphenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
CID 68502868
benzyl 4-(4-hydroxyphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 68574768
benzyl 3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[(3S)-2-oxo-1-phenylpyrrolidin-3-yl]oxyphenyl]piperidine-1-carboxylate
CID 68502920
tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate
CID 68505117
benzyl 4-[4-(1-cyclohexylpyrrolidin-3-yl)oxyphenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylate
CID 68502169
7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
CID 59457338
[3-[(dihydroxyamino)oxymethyl]phenyl]methyl 3-[[1-(2-acetamidoethyl)-3,4-dihydro-2H-quinolin-7-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 70300688
benzyl (3R,4R,5S)-4-(4-methoxycarbonylphenyl)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 86613699

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate (CID 68502032) is benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate is COCCCN1C(=O)CCc2ccc(COC3CN(C(=O)OCc4ccccc4)CCC3c3ccc(O)cc3)cc21.
What is the InChIKey of benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate?
The InChIKey is MPGUEYGTCJKZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O6/c1-39-19-5-17-35-30-20-25(8-9-27(30)12-15-32(35)37)23-40-31-21-34(33(38)41-22-24-6-3-2-4-7-24)18-16-29(31)26-10-13-28(36)14-11-26/h2-4,6-11,13-14,20,29,31,36H,5,12,15-19,21-23H2,1H3.
What are the key properties of benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate?
benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate has a molecular weight of 558.68 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate is sourced from PubChem (CID 68502032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).