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

C29H28Cl2FN3O5 — CID 118904181

IUPAC1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CCc3c(OCC4(C(=O)O)CCN(c5ncc(Cl)cc5Cl)CC4)ccc(F)c32)cc1
InChIInChI=1S/C29H28Cl2FN3O5/c1-39-20-4-2-18(3-5-20)16-35-25(36)9-6-21-24(8-7-23(32)26(21)35)40-17-29(28(37)38)10-12-34(13-11-29)27-22(31)14-19(30)15-33-27/h2-5,7-8,14-15H,6,9-13,16-17H2,1H3,(H,37,38)
InChIKeyMRFHKJAIHGADJN-UHFFFAOYSA-N
MW588.46 g/mol
LogP5.77
Rot. Bonds8

About 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

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 (PubChem CID 118904181) has the molecular formula C29H28Cl2FN3O5 and a molecular weight of 588.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylic acid
PubChem CID118904181
Molecular FormulaC29H28Cl2FN3O5
Molecular Weight588.46 g/mol
Exact Mass587.14
IUPAC Name1-(3,5-dichloro-2-pyridinyl)-4-[[8-fluoro-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydroquinolin-5-yl]oxymethyl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CN2C(=O)CCc3c(OCC4(C(=O)O)CCN(c5ncc(Cl)cc5Cl)CC4)ccc(F)c32)cc1
InChIInChI=1S/C29H28Cl2FN3O5/c1-39-20-4-2-18(3-5-20)16-35-25(36)9-6-21-24(8-7-23(32)26(21)35)40-17-29(28(37)38)10-12-34(13-11-29)27-22(31)14-19(30)15-33-27/h2-5,7-8,14-15H,6,9-13,16-17H2,1H3,(H,37,38)
InChIKeyMRFHKJAIHGADJN-UHFFFAOYSA-N
XLogP5.77
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.46
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C(=O)CCc3c(OCC4(C(=O)O)CCN(c5ncc(Cl)cc5Cl)CC4)ccc(F)c32)cc1.
What is the InChIKey of 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?
The InChIKey is MRFHKJAIHGADJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN3O5/c1-39-20-4-2-18(3-5-20)16-35-25(36)9-6-21-24(8-7-23(32)26(21)35)40-17-29(28(37)38)10-12-34(13-11-29)27-22(31)14-19(30)15-33-27/h2-5,7-8,14-15H,6,9-13,16-17H2,1H3,(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 588.46 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118904181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).