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

C27H29N3O4 — CID 70175675

IUPAC(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4ccncc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H29N3O4/c1-34-21-5-6-25-23(17-21)22(10-14-29-25)26(31)7-4-20-11-16-30(18-24(20)27(32)33)15-2-3-19-8-12-28-13-9-19/h5-6,8-10,12-14,17,20,24,26,31H,4,7,11,15-16,18H2,1H3,(H,32,33)/t20-,24+,26+/m1/s1
InChIKeyGGIDAYXNRSLPTC-PSUQPPDWSA-N
MW459.55 g/mol
LogP3.53
Rot. Bonds7

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

(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid (PubChem CID 70175675) has the molecular formula C27H29N3O4 and a molecular weight of 459.55 g/mol. Its IUPAC name is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid
PubChem CID70175675
Molecular FormulaC27H29N3O4
Molecular Weight459.55 g/mol
Exact Mass459.22
IUPAC Name(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid
SMILESCOc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4ccncc4)C[C@@H]3C(=O)O)c2c1
InChIInChI=1S/C27H29N3O4/c1-34-21-5-6-25-23(17-21)22(10-14-29-25)26(31)7-4-20-11-16-30(18-24(20)27(32)33)15-2-3-19-8-12-28-13-9-19/h5-6,8-10,12-14,17,20,24,26,31H,4,7,11,15-16,18H2,1H3,(H,32,33)/t20-,24+,26+/m1/s1
InChIKeyGGIDAYXNRSLPTC-PSUQPPDWSA-N
XLogP3.53
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-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-(3,5-dimethylphenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70175735
(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-pyridin-4-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69355245
(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)-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-[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
(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)-1-[3-(2-fluorophenyl)prop-2-ynyl]-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70172689

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid?
The IUPAC name of (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) is (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid is COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(CC#Cc4ccncc4)C[C@@H]3C(=O)O)c2c1.
What is the InChIKey of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid?
The InChIKey is GGIDAYXNRSLPTC-PSUQPPDWSA-N. The full InChI is InChI=1S/C27H29N3O4/c1-34-21-5-6-25-23(17-21)22(10-14-29-25)26(31)7-4-20-11-16-30(18-24(20)27(32)33)15-2-3-19-8-12-28-13-9-19/h5-6,8-10,12-14,17,20,24,26,31H,4,7,11,15-16,18H2,1H3,(H,32,33)/t20-,24+,26+/m1/s1.
What are the key properties of (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid?
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid has a molecular weight of 459.55 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylprop-2-ynyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 70175675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).