3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid

C29H36N2O6 — CID 68501130

IUPAC3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid
SMILESC=CCOc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3c(c2)N(CCCOC)C(=O)CC3)cc1
InChIInChI=1S/C29H36N2O6/c1-3-16-36-24-10-7-22(8-11-24)25-13-15-30(29(33)34)19-27(25)37-20-21-5-6-23-9-12-28(32)31(26(23)18-21)14-4-17-35-2/h3,5-8,10-11,18,25,27H,1,4,9,12-17,19-20H2,2H3,(H,33,34)
InChIKeyCOCAUEMJZPQLSL-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.62
Rot. Bonds11

About 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid

3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid (PubChem CID 68501130) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid
PubChem CID68501130
Molecular FormulaC29H36N2O6
Molecular Weight508.62 g/mol
Exact Mass508.26
IUPAC Name3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid
SMILESC=CCOc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3c(c2)N(CCCOC)C(=O)CC3)cc1
InChIInChI=1S/C29H36N2O6/c1-3-16-36-24-10-7-22(8-11-24)25-13-15-30(29(33)34)19-27(25)37-20-21-5-6-23-9-12-28(32)31(26(23)18-21)14-4-17-35-2/h3,5-8,10-11,18,25,27H,1,4,9,12-17,19-20H2,2H3,(H,33,34)
InChIKeyCOCAUEMJZPQLSL-UHFFFAOYSA-N
XLogP4.62
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
benzyl 4-(4-hydroxyphenyl)-3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]piperidine-1-carboxylate
CID 68502032
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
4-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 91136766
4-[4-[3-(2,6-difluorophenoxy)propoxy]phenyl]-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 68634679
tert-butyl 3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-[4-(3-phenoxypropoxy)phenyl]piperidine-1-carboxylate
CID 68505117
7-[[(3R,4R)-4-[4-[3-(2-chlorophenoxy)propoxy]phenyl]piperidin-3-yl]oxymethyl]-1-(3-methoxypropyl)-3,4-dihydroquinolin-2-one
CID 59457338
4-[4-(carboxymethyl)phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 91147249
4-[4-[2-(cyclohexylmethylamino)ethoxy]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidine-1-carboxylic acid
CID 90992472
3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[2-(3-phenylpyrrolidin-1-yl)ethoxy]phenyl]piperidine-1-carboxylic acid
CID 91193217
benzyl (3R,4R,5S)-3-[[4-(3-methoxypropyl)-3-oxo-1,4-benzoxazin-6-yl]methoxy]-4-(4-prop-2-enoxyphenyl)-5-tri(propan-2-yl)silyloxypiperidine-1-carboxylate
CID 69101848
3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylic acid
CID 91606980

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid (CID 68501130) is 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid is C=CCOc1ccc(C2CCN(C(=O)O)CC2OCc2ccc3c(c2)N(CCCOC)C(=O)CC3)cc1.
What is the InChIKey of 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid?
The InChIKey is COCAUEMJZPQLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-3-16-36-24-10-7-22(8-11-24)25-13-15-30(29(33)34)19-27(25)37-20-21-5-6-23-9-12-28(32)31(26(23)18-21)14-4-17-35-2/h3,5-8,10-11,18,25,27H,1,4,9,12-17,19-20H2,2H3,(H,33,34).
What are the key properties of 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid?
3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid has a molecular weight of 508.62 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-methoxypropyl)-2-oxo-3,4-dihydroquinolin-7-yl]methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 68501130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).