(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

C25H29N3O3S — CID 69353483

IUPAC(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4cscn4)C[C@@H]3CO)c2c1
InChIInChI=1S/C25H29N3O3S/c1-31-21-5-6-24-23(13-21)22(8-10-26-24)25(30)7-4-18-9-12-28(14-19(18)15-29)11-2-3-20-16-32-17-27-20/h5-6,8,10,13,16-19,25,29-30H,4,7,9,11-12,14-15H2,1H3/t18?,19-,25+/m1/s1
InChIKeyGYDBRJHQGQFSLP-ZXUKFBRKSA-N
MW451.59 g/mol
LogP3.50
Rot. Bonds7

About (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol

(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 69353483) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

Compound Name(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
PubChem CID69353483
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC Name(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4cscn4)C[C@@H]3CO)c2c1
InChIInChI=1S/C25H29N3O3S/c1-31-21-5-6-24-23(13-21)22(8-10-26-24)25(30)7-4-18-9-12-28(14-19(18)15-29)11-2-3-20-16-32-17-27-20/h5-6,8,10,13,16-19,25,29-30H,4,7,9,11-12,14-15H2,1H3/t18?,19-,25+/m1/s1
InChIKeyGYDBRJHQGQFSLP-ZXUKFBRKSA-N
XLogP3.50
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol with MolForge

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Related Compounds

3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353480
(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69355262
(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-pyridazin-3-ylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346546
(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
(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346542
3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353698
(1S)-3-[(3R,4R)-1-[3-(2,5-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353837
(1S)-3-[(3R,4R)-1-[3-(2,3-difluorophenyl)prop-2-ynyl]-3-(hydroxymethyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69354492
3-[(3R,4R)-3-(hydroxymethyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353195
2-[(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-thiophen-3-ylprop-2-ynyl)piperidin-3-yl]acetic acid
CID 21347572
2-[(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(4-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]acetic acid
CID 70174254
[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyrazin-2-ylprop-2-ynyl)piperidin-3-yl]methanol
CID 69353169

Frequently Asked Questions

What is the IUPAC name of (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The IUPAC name of (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (CID 69353483) is (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.
What is the SMILES notation for (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The canonical SMILES for (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2nccc([C@@H](O)CCC3CCN(CC#Cc4cscn4)C[C@@H]3CO)c2c1.
What is the InChIKey of (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The InChIKey is GYDBRJHQGQFSLP-ZXUKFBRKSA-N. The full InChI is InChI=1S/C25H29N3O3S/c1-31-21-5-6-24-23(13-21)22(8-10-26-24)25(30)7-4-18-9-12-28(14-19(18)15-29)11-2-3-20-16-32-17-27-20/h5-6,8,10,13,16-19,25,29-30H,4,7,9,11-12,14-15H2,1H3/t18?,19-,25+/m1/s1.
What are the key properties of (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
(1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 451.59 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 69353483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).