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

C28H32N2O3 — CID 21346542

IUPAC(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccccc4)C[C@@H]3CO)c2c1
InChIInChI=1S/C28H32N2O3/c1-33-24-10-11-27-26(18-24)25(13-15-29-27)28(32)12-9-22-14-17-30(19-23(22)20-31)16-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-11,13,15,18,22-23,28,31-32H,9,12,14,16-17,19-20H2,1H3/t22?,23-,28-/m1/s1
InChIKeyTYSQBTWASWLDQO-OWDANKPHSA-N
MW444.58 g/mol
LogP4.04
Rot. Bonds7

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

(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (PubChem CID 21346542) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.

Molecular Properties

Compound Name(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
PubChem CID21346542
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
SMILESCOc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccccc4)C[C@@H]3CO)c2c1
InChIInChI=1S/C28H32N2O3/c1-33-24-10-11-27-26(18-24)25(13-15-29-27)28(32)12-9-22-14-17-30(19-23(22)20-31)16-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-11,13,15,18,22-23,28,31-32H,9,12,14,16-17,19-20H2,1H3/t22?,23-,28-/m1/s1
InChIKeyTYSQBTWASWLDQO-OWDANKPHSA-N
XLogP4.04
TPSA65.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.04
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

(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)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylprop-2-ynyl)piperidine-3-carboxylic acid
CID 21347509
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
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
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
(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)-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-(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-(1,3-thiazol-4-yl)prop-2-ynyl]piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol
CID 69353483
2-[(3R,4R)-1-[3-(4-chlorophenyl)prop-2-ynyl]-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175259
(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

Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The IUPAC name of (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol (CID 21346542) is (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol.
What is the SMILES notation for (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The canonical SMILES for (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is COc1ccc2nccc([C@H](O)CCC3CCN(CC#Cc4ccccc4)C[C@@H]3CO)c2c1.
What is the InChIKey of (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
The InChIKey is TYSQBTWASWLDQO-OWDANKPHSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-33-24-10-11-27-26(18-24)25(13-15-29-27)28(32)12-9-22-14-17-30(19-23(22)20-31)16-5-8-21-6-3-2-4-7-21/h2-4,6-7,10-11,13,15,18,22-23,28,31-32H,9,12,14,16-17,19-20H2,1H3/t22?,23-,28-/m1/s1.
What are the key properties of (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol?
(1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol has a molecular weight of 444.58 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(3R,4R)-3-(hydroxymethyl)-1-(3-phenylprop-2-ynyl)piperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol is sourced from PubChem (CID 21346542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).