4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid

C27H31FN2O4 — CID 22468956

IUPAC4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(CCOc4ccccc4)CC3)c2c1
InChIInChI=1S/C27H31FN2O4/c1-33-21-9-10-25-23(18-21)22(24(28)19-29-25)8-5-11-27(26(31)32)12-14-30(15-13-27)16-17-34-20-6-3-2-4-7-20/h2-4,6-7,9-10,18-19H,5,8,11-17H2,1H3,(H,31,32)
InChIKeyRCCQRARTNUOZQY-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.95
Rot. Bonds10

About 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid

4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid (PubChem CID 22468956) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
PubChem CID22468956
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid
SMILESCOc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(CCOc4ccccc4)CC3)c2c1
InChIInChI=1S/C27H31FN2O4/c1-33-21-9-10-25-23(18-21)22(24(28)19-29-25)8-5-11-27(26(31)32)12-14-30(15-13-27)16-17-34-20-6-3-2-4-7-20/h2-4,6-7,9-10,18-19H,5,8,11-17H2,1H3,(H,31,32)
InChIKeyRCCQRARTNUOZQY-UHFFFAOYSA-N
XLogP4.95
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid (CID 22468956) is 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid is COc1ccc2ncc(F)c(CCCC3(C(=O)O)CCN(CCOc4ccccc4)CC3)c2c1.
What is the InChIKey of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
The InChIKey is RCCQRARTNUOZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-33-21-9-10-25-23(18-21)22(24(28)19-29-25)8-5-11-27(26(31)32)12-14-30(15-13-27)16-17-34-20-6-3-2-4-7-20/h2-4,6-7,9-10,18-19H,5,8,11-17H2,1H3,(H,31,32).
What are the key properties of 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid?
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid has a molecular weight of 466.55 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-(2-phenoxyethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 22468956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).