[2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone

C22H22N2O2 — CID 119068023

IUPAC[2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cncc3ccccc23)cc1)N1CCCCC1CO
InChIInChI=1S/C22H22N2O2/c25-15-19-6-3-4-12-24(19)22(26)17-10-8-16(9-11-17)21-14-23-13-18-5-1-2-7-20(18)21/h1-2,5,7-11,13-14,19,25H,3-4,6,12,15H2
InChIKeyCEEVPGACCGTZKR-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.89
Rot. Bonds3

About [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone

[2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone (PubChem CID 119068023) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone
PubChem CID119068023
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name[2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone
SMILESO=C(c1ccc(-c2cncc3ccccc23)cc1)N1CCCCC1CO
InChIInChI=1S/C22H22N2O2/c25-15-19-6-3-4-12-24(19)22(26)17-10-8-16(9-11-17)21-14-23-13-18-5-1-2-7-20(18)21/h1-2,5,7-11,13-14,19,25H,3-4,6,12,15H2
InChIKeyCEEVPGACCGTZKR-UHFFFAOYSA-N
XLogP3.89
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-4-ylmethanone
CID 97246459
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 14622137
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-isoquinolin-1-ylmethanone
CID 79028762
[2-(hydroxymethyl)piperidin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 43421347
[(2S)-2-(aminomethyl)piperidin-1-yl]-[4-(2-chlorophenyl)phenyl]methanone
CID 126432406
[2-(hydroxymethyl)piperidin-1-yl]-[4-(4-methoxy-3,5-dimethylphenyl)phenyl]methanone
CID 119064462
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-pyrimidin-5-ylmethanone
CID 104629891
[2-(hydroxymethyl)pyrrolidin-1-yl]-[6-(methylamino)-3-pyridinyl]methanone
CID 62173422

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone?
The IUPAC name of [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone (CID 119068023) is [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone?
The canonical SMILES for [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone is O=C(c1ccc(-c2cncc3ccccc23)cc1)N1CCCCC1CO.
What is the InChIKey of [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone?
The InChIKey is CEEVPGACCGTZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2/c25-15-19-6-3-4-12-24(19)22(26)17-10-8-16(9-11-17)21-14-23-13-18-5-1-2-7-20(18)21/h1-2,5,7-11,13-14,19,25H,3-4,6,12,15H2.
What are the key properties of [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone?
[2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone has a molecular weight of 346.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)piperidin-1-yl]-(4-isoquinolin-4-ylphenyl)methanone is sourced from PubChem (CID 119068023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).