[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone

C23H24N2O2 — CID 45170841

IUPAC[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C23H24N2O2/c1-27-22-10-3-2-9-21(22)23(26)19-8-5-13-25(16-19)15-18-7-4-6-17-14-24-12-11-20(17)18/h2-4,6-7,9-12,14,19H,5,8,13,15-16H2,1H3
InChIKeyMJAHYWDUVSKVBQ-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.34
Rot. Bonds5

About [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone

[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone (PubChem CID 45170841) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
PubChem CID45170841
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C23H24N2O2/c1-27-22-10-3-2-9-21(22)23(26)19-8-5-13-25(16-19)15-18-7-4-6-17-14-24-12-11-20(17)18/h2-4,6-7,9-12,14,19H,5,8,13,15-16H2,1H3
InChIKeyMJAHYWDUVSKVBQ-UHFFFAOYSA-N
XLogP4.34
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-(isoquinolin-5-ylmethyl)piperidine-3-carboxylic acid
CID 125437616
1,3-benzodioxol-5-yl-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methanone
CID 45248662
(2-methoxyphenyl)-[1-(quinolin-6-ylmethyl)piperidin-3-yl]methanone
CID 45183381
N-[(2-methoxyphenyl)methyl]-1-(naphthalen-1-ylmethyl)piperidine-3-carboxamide
CID 43921128
[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-3-yl]-(2-methoxyphenyl)methanone
CID 25380855
1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carboxamide
CID 23884997
cyclobutyl-[4-(isoquinolin-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 56707165
(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143678
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
ethyl 1-(naphthalen-1-ylmethyl)piperidine-3-carboxylate
CID 2838593
(3,4-dimethoxyphenyl)-[1-(quinolin-8-ylmethyl)piperidin-3-yl]methanone
CID 45238376
1-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]piperidine-3-carboxylic acid
CID 54848176

Frequently Asked Questions

What is the IUPAC name of [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone (CID 45170841) is [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)C1CCCN(Cc2cccc3cnccc23)C1.
What is the InChIKey of [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone?
The InChIKey is MJAHYWDUVSKVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-27-22-10-3-2-9-21(22)23(26)19-8-5-13-25(16-19)15-18-7-4-6-17-14-24-12-11-20(17)18/h2-4,6-7,9-12,14,19H,5,8,13,15-16H2,1H3.
What are the key properties of [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone?
[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone has a molecular weight of 360.46 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 45170841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).