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

C29H34N2O4 — CID 69353698

IUPAC3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2nccc(C(O)CCC3CCN(CC#Cc4ccccc4OC)C[C@@H]3CO)c2c1
InChIInChI=1S/C29H34N2O4/c1-34-24-10-11-27-26(18-24)25(13-15-30-27)28(33)12-9-21-14-17-31(19-23(21)20-32)16-5-7-22-6-3-4-8-29(22)35-2/h3-4,6,8,10-11,13,15,18,21,23,28,32-33H,9,12,14,16-17,19-20H2,1-2H3/t21?,23-,28?/m1/s1
InChIKeyRNRARSUGMBJRDP-XCYFHQAXSA-N
MW474.60 g/mol
LogP4.05
Rot. Bonds8

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

3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 69353698) has the molecular formula C29H34N2O4 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

Compound Name3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
PubChem CID69353698
Molecular FormulaC29H34N2O4
Molecular Weight474.60 g/mol
Exact Mass474.25
IUPAC Name3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2nccc(C(O)CCC3CCN(CC#Cc4ccccc4OC)C[C@@H]3CO)c2c1
InChIInChI=1S/C29H34N2O4/c1-34-24-10-11-27-26(18-24)25(13-15-30-27)28(33)12-9-21-14-17-31(19-23(21)20-32)16-5-7-22-6-3-4-8-29(22)35-2/h3-4,6,8,10-11,13,15,18,21,23,28,32-33H,9,12,14,16-17,19-20H2,1-2H3/t21?,23-,28?/m1/s1
InChIKeyRNRARSUGMBJRDP-XCYFHQAXSA-N
XLogP4.05
TPSA75.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 54.05
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

3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-3-yl]propanoic acid
CID 70175886
(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 21346542
(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
(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)-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-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-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353483
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
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
(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
[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol
CID 69354309
[(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-fluorophenyl)prop-2-ynyl]piperidin-3-yl]methanol
CID 69354307

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The IUPAC name of 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) is 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.
What is the SMILES notation for 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The canonical SMILES for 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2nccc(C(O)CCC3CCN(CC#Cc4ccccc4OC)C[C@@H]3CO)c2c1.
What is the InChIKey of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The InChIKey is RNRARSUGMBJRDP-XCYFHQAXSA-N. The full InChI is InChI=1S/C29H34N2O4/c1-34-24-10-11-27-26(18-24)25(13-15-30-27)28(33)12-9-21-14-17-31(19-23(21)20-32)16-5-7-22-6-3-4-8-29(22)35-2/h3-4,6,8,10-11,13,15,18,21,23,28,32-33H,9,12,14,16-17,19-20H2,1-2H3/t21?,23-,28?/m1/s1.
What are the key properties of 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 474.60 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4R)-3-(hydroxymethyl)-1-[3-(2-methoxyphenyl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 69353698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).