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

C21H22N2OS — CID 45243576

IUPAC[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C21H22N2OS/c1-15-8-11-25-21(15)20(24)18-6-3-10-23(14-18)13-17-5-2-4-16-12-22-9-7-19(16)17/h2,4-5,7-9,11-12,18H,3,6,10,13-14H2,1H3
InChIKeyMLZRUEGPMGMAJE-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.70
Rot. Bonds4

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

[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 45243576) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID45243576
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC Name[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)C1CCCN(Cc2cccc3cnccc23)C1
InChIInChI=1S/C21H22N2OS/c1-15-8-11-25-21(15)20(24)18-6-3-10-23(14-18)13-17-5-2-4-16-12-22-9-7-19(16)17/h2,4-5,7-9,11-12,18H,3,6,10,13-14H2,1H3
InChIKeyMLZRUEGPMGMAJE-UHFFFAOYSA-N
XLogP4.70
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone (CID 45243576) is [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)C1CCCN(Cc2cccc3cnccc23)C1.
What is the InChIKey of [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is MLZRUEGPMGMAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c1-15-8-11-25-21(15)20(24)18-6-3-10-23(14-18)13-17-5-2-4-16-12-22-9-7-19(16)17/h2,4-5,7-9,11-12,18H,3,6,10,13-14H2,1H3.
What are the key properties of [1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone?
[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 350.49 g/mol, XLogP of 4.70, 4 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]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 45243576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).