N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride

C16H20ClN3O2 — CID 120557419

IUPACN-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride
SMILESCC1CNCCC1NC(=O)c1cc2ccccc2c(=O)[nH]1.Cl
InChIInChI=1S/C16H19N3O2.ClH/c1-10-9-17-7-6-13(10)18-16(21)14-8-11-4-2-3-5-12(11)15(20)19-14;/h2-5,8,10,13,17H,6-7,9H2,1H3,(H,18,21)(H,19,20);1H
InChIKeyWDFASWGLMGPYES-UHFFFAOYSA-N
MW321.81 g/mol
LogP1.68
Rot. Bonds2

About N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride

N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride (PubChem CID 120557419) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride
PubChem CID120557419
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC NameN-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride
SMILESCC1CNCCC1NC(=O)c1cc2ccccc2c(=O)[nH]1.Cl
InChIInChI=1S/C16H19N3O2.ClH/c1-10-9-17-7-6-13(10)18-16(21)14-8-11-4-2-3-5-12(11)15(20)19-14;/h2-5,8,10,13,17H,6-7,9H2,1H3,(H,18,21)(H,19,20);1H
InChIKeyWDFASWGLMGPYES-UHFFFAOYSA-N
XLogP1.68
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 119449475
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4-iodo-N-(3-methylpiperidin-4-yl)-1H-pyrrole-2-carboxamide;hydrochloride
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CID 120555714
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N-(3-methylpiperidin-4-yl)-2-naphthalen-2-ylpropanamide;hydrochloride
CID 120554727
2-methyl-N-[(3R,4R)-3-methylpiperidin-4-yl]benzamide
CID 124516930
3-N-(3-methylpiperidin-4-yl)benzene-1,3-dicarboxamide;hydrochloride
CID 120555486
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CID 63998403
4-iodo-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120557720
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CID 120553778

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride (CID 120557419) is N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride is CC1CNCCC1NC(=O)c1cc2ccccc2c(=O)[nH]1.Cl.
What is the InChIKey of N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride?
The InChIKey is WDFASWGLMGPYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2.ClH/c1-10-9-17-7-6-13(10)18-16(21)14-8-11-4-2-3-5-12(11)15(20)19-14;/h2-5,8,10,13,17H,6-7,9H2,1H3,(H,18,21)(H,19,20);1H.
What are the key properties of N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride?
N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride has a molecular weight of 321.81 g/mol, XLogP of 1.68, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpiperidin-4-yl)-1-oxo-2H-isoquinoline-3-carboxamide;hydrochloride is sourced from PubChem (CID 120557419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).