(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C28H29FN2O4 — CID 70172689

IUPAC(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H29FN2O4/c1-35-21-9-10-26-23(17-21)22(12-14-30-26)27(32)11-8-19-13-16-31(18-24(19)28(33)34)15-4-6-20-5-2-3-7-25(20)29/h2-3,5,7,9-10,12,14,17,19,24,27,32H,8,11,13,15-16,18H2,1H3,(H,33,34)/t19-,24+,27+/m1/s1
InChIKeyNWJCCWSILVWMDU-WMEMMNBJSA-N
MW476.55 g/mol
LogP4.27
Rot. Bonds7

About (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70172689) has the molecular formula C28H29FN2O4 and a molecular weight of 476.55 g/mol. Its IUPAC name is (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID70172689
Molecular FormulaC28H29FN2O4
Molecular Weight476.55 g/mol
Exact Mass476.21
IUPAC Name(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H29FN2O4/c1-35-21-9-10-26-23(17-21)22(12-14-30-26)27(32)11-8-19-13-16-31(18-24(19)28(33)34)15-4-6-20-5-2-3-7-25(20)29/h2-3,5,7,9-10,12,14,17,19,24,27,32H,8,11,13,15-16,18H2,1H3,(H,33,34)/t19-,24+,27+/m1/s1
InChIKeyNWJCCWSILVWMDU-WMEMMNBJSA-N
XLogP4.27
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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)-1-[3-(2-cyano-3-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70175277
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2,3,5-trifluorophenyl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 21347291
(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)-1-[3-(2-chloro-4-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347323
(3R,4R)-1-[3-(4-fluorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174223
(3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 21347757
(3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70174523
(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)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70175481
(3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70175735
(3R,4R)-1-[3-(3-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174475

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (CID 70172689) is (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4ccccc4F)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is NWJCCWSILVWMDU-WMEMMNBJSA-N. The full InChI is InChI=1S/C28H29FN2O4/c1-35-21-9-10-26-23(17-21)22(12-14-30-26)27(32)11-8-19-13-16-31(18-24(19)28(33)34)15-4-6-20-5-2-3-7-25(20)29/h2-3,5,7,9-10,12,14,17,19,24,27,32H,8,11,13,15-16,18H2,1H3,(H,33,34)/t19-,24+,27+/m1/s1.
What are the key properties of (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70172689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).