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

C28H30N2O4 — CID 21347509

IUPAC(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CC#Cc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H30N2O4/c1-34-22-10-11-26-24(18-22)23(13-15-29-26)27(31)12-9-21-14-17-30(19-25(21)28(32)33)16-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-11,13,15,18,21,25,27,31H,9,12,14,16-17,19H2,1H3,(H,32,33)/t21-,25+,27-/m1/s1
InChIKeyCPBHYRXDMMBTNC-NKPLSRDGSA-N
MW458.56 g/mol
LogP4.13
Rot. Bonds7

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

(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid (PubChem CID 21347509) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
PubChem CID21347509
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CC#Cc4ccccc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C28H30N2O4/c1-34-22-10-11-26-24(18-22)23(13-15-29-26)27(31)12-9-21-14-17-30(19-25(21)28(32)33)16-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-11,13,15,18,21,25,27,31H,9,12,14,16-17,19H2,1H3,(H,32,33)/t21-,25+,27-/m1/s1
InChIKeyCPBHYRXDMMBTNC-NKPLSRDGSA-N
XLogP4.13
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.13
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-[(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-(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-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70175735
(3R,4R)-1-[3-(3-fluorophenyl)prop-2-ynyl]-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid;dihydrochloride
CID 70174523
(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-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21346986
(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346542
(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
(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
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-2-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347762
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid (CID 21347509) is (3R,4R)-4-[(3R)-3-hydroxy-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-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@H](O)CC[C@@H]3CCN(CC#Cc4ccccc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid?
The InChIKey is CPBHYRXDMMBTNC-NKPLSRDGSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-34-22-10-11-26-24(18-22)23(13-15-29-26)27(31)12-9-21-14-17-30(19-25(21)28(32)33)16-5-8-20-6-3-2-4-7-20/h2-4,6-7,10-11,13,15,18,21,25,27,31H,9,12,14,16-17,19H2,1H3,(H,32,33)/t21-,25+,27-/m1/s1.
What are the key properties of (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 21347509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).