2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid

C28H29FN2O5 — CID 69346172

IUPAC2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid
SMILESCOc1ccc2ncc(F)c(CCCC3CCN(C(=O)OCc4ccccc4)CC3=CC(=O)O)c2c1
InChIInChI=1S/C28H29FN2O5/c1-35-22-10-11-26-24(15-22)23(25(29)16-30-26)9-5-8-20-12-13-31(17-21(20)14-27(32)33)28(34)36-18-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-16,20H,5,8-9,12-13,17-18H2,1H3,(H,32,33)
InChIKeyVPJPXRCEFRVNOB-UHFFFAOYSA-N
MW492.55 g/mol
LogP5.37
Rot. Bonds8

About 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid

2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid (PubChem CID 69346172) has the molecular formula C28H29FN2O5 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid
PubChem CID69346172
Molecular FormulaC28H29FN2O5
Molecular Weight492.55 g/mol
Exact Mass492.21
IUPAC Name2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid
SMILESCOc1ccc2ncc(F)c(CCCC3CCN(C(=O)OCc4ccccc4)CC3=CC(=O)O)c2c1
InChIInChI=1S/C28H29FN2O5/c1-35-22-10-11-26-24(15-22)23(25(29)16-30-26)9-5-8-20-12-13-31(17-21(20)14-27(32)33)28(34)36-18-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-16,20H,5,8-9,12-13,17-18H2,1H3,(H,32,33)
InChIKeyVPJPXRCEFRVNOB-UHFFFAOYSA-N
XLogP5.37
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.55
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidin-4-yl]acetic acid
CID 174452055
5-(3-fluoro-6-methoxyquinolin-4-yl)-2-methylpentanoic acid
CID 150936100
4-[3-[1-[2-(2,6-difluorophenoxy)ethyl]piperidin-4-yl]propyl]-3-fluoro-6-methoxyquinoline
CID 151479171
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidine-3-carboxylic acid
CID 22643876
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-thiophen-3-ylsulfanylethyl)piperidin-3-yl]acetic acid
CID 10278774
2-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[2-(3,4,5-trifluorophenoxy)ethyl]piperidine-4-carboxamide
CID 174452056
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[2-(3-fluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 22643929
2-[3-(3-amino-6-methoxyquinolin-4-yl)propyl]-N-hydroxy-1-[3-(3,4,5-trifluorophenyl)propyl]piperidine-4-carboxamide
CID 174464683
3-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-pyridin-2-ylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 21113178
benzyl 2-(2-fluoro-5-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 118639806
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
CID 22469410
(2R)-1-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-4-[3-(4-fluorophenyl)prop-2-ynyl]piperazine-2-carboxylic acid
CID 145147726

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid?
The IUPAC name of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid (CID 69346172) is 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid.
What is the SMILES notation for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid?
The canonical SMILES for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid is COc1ccc2ncc(F)c(CCCC3CCN(C(=O)OCc4ccccc4)CC3=CC(=O)O)c2c1.
What is the InChIKey of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid?
The InChIKey is VPJPXRCEFRVNOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O5/c1-35-22-10-11-26-24(15-22)23(25(29)16-30-26)9-5-8-20-12-13-31(17-21(20)14-27(32)33)28(34)36-18-19-6-3-2-4-7-19/h2-4,6-7,10-11,14-16,20H,5,8-9,12-13,17-18H2,1H3,(H,32,33).
What are the key properties of 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid?
2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid has a molecular weight of 492.55 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-phenylmethoxycarbonylpiperidin-3-ylidene]acetic acid is sourced from PubChem (CID 69346172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).