(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid

C28H29FN2O3 — CID 21346986

IUPAC(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H29FN2O3/c1-34-22-10-12-27-24(18-22)23(13-15-30-27)26(29)11-9-21-14-17-31(19-25(21)28(32)33)16-5-8-20-6-3-2-4-7-20/h2-4,6-7,10,12-13,15,18,21,25-26H,9,11,14,16-17,19H2,1H3,(H,32,33)/t21-,25+,26-/m1/s1
InChIKeyOTBOBOVNIWUIFG-QGUKFAFCSA-N
MW460.55 g/mol
LogP5.11
Rot. Bonds7

About (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid

(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid (PubChem CID 21346986) has the molecular formula C28H29FN2O3 and a molecular weight of 460.55 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
PubChem CID21346986
Molecular FormulaC28H29FN2O3
Molecular Weight460.55 g/mol
Exact Mass460.22
IUPAC Name(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H29FN2O3/c1-34-22-10-12-27-24(18-22)23(13-15-30-27)26(29)11-9-21-14-17-31(19-25(21)28(32)33)16-5-8-20-6-3-2-4-7-20/h2-4,6-7,10,12-13,15,18,21,25-26H,9,11,14,16-17,19H2,1H3,(H,32,33)/t21-,25+,26-/m1/s1
InChIKeyOTBOBOVNIWUIFG-QGUKFAFCSA-N
XLogP5.11
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70172421
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-3-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70172746
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70174380
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(1,3-oxazol-2-yl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21346977
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347509
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21346804
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70176098
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21346809
(3R,4R)-1-[3-(2-chlorophenyl)prop-2-ynyl]-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172848
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70173949
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 70175675
(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21346768

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid (CID 21346986) is (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](F)CC[C@@H]3CCN(CC#Cc4ccccc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid?
The InChIKey is OTBOBOVNIWUIFG-QGUKFAFCSA-N. The full InChI is InChI=1S/C28H29FN2O3/c1-34-22-10-12-27-24(18-22)23(13-15-30-27)26(29)11-9-21-14-17-31(19-25(21)28(32)33)16-5-8-20-6-3-2-4-7-20/h2-4,6-7,10,12-13,15,18,21,25-26H,9,11,14,16-17,19H2,1H3,(H,32,33)/t21-,25+,26-/m1/s1.
What are the key properties of (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid has a molecular weight of 460.55 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 21346986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).