(3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

C30H34N2O4 — CID 70175735

IUPAC(3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(O)CC[C@@H]3CCN(CC#Cc4cc(C)cc(C)c4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C30H34N2O4/c1-20-15-21(2)17-22(16-20)5-4-13-32-14-11-23(27(19-32)30(34)35)6-9-29(33)25-10-12-31-28-8-7-24(36-3)18-26(25)28/h7-8,10,12,15-18,23,27,29,33H,6,9,11,13-14,19H2,1-3H3,(H,34,35)/t23-,27+,29?/m1/s1
InChIKeyVORDIYMCJBHMNL-NANLIHLTSA-N
MW486.61 g/mol
LogP4.75
Rot. Bonds7

About (3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid

(3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid (PubChem CID 70175735) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is (3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
PubChem CID70175735
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name(3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc(C(O)CC[C@@H]3CCN(CC#Cc4cc(C)cc(C)c4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C30H34N2O4/c1-20-15-21(2)17-22(16-20)5-4-13-32-14-11-23(27(19-32)30(34)35)6-9-29(33)25-10-12-31-28-8-7-24(36-3)18-26(25)28/h7-8,10,12,15-18,23,27,29,33H,6,9,11,13-14,19H2,1-3H3,(H,34,35)/t23-,27+,29?/m1/s1
InChIKeyVORDIYMCJBHMNL-NANLIHLTSA-N
XLogP4.75
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.75
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-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347509
(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-chloro-5-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70174475
(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-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]piperidine-3-carboxylic acid
CID 70175481
(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-thiophen-2-ylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347762
(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-(5-chlorothiophen-2-yl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70175634
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The IUPAC name of (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) is (3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is COc1ccc2nccc(C(O)CC[C@@H]3CCN(CC#Cc4cc(C)cc(C)c4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
The InChIKey is VORDIYMCJBHMNL-NANLIHLTSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-20-15-21(2)17-22(16-20)5-4-13-32-14-11-23(27(19-32)30(34)35)6-9-29(33)25-10-12-31-28-8-7-24(36-3)18-26(25)28/h7-8,10,12,15-18,23,27,29,33H,6,9,11,13-14,19H2,1-3H3,(H,34,35)/t23-,27+,29?/m1/s1.
What are the key properties of (3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid?
(3R,4R)-1-[3-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid has a molecular weight of 486.61 g/mol, XLogP of 4.75, 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-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70175735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).