3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride

C21H22ClN3O — CID 22175257

IUPAC3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C#N)ccc2c1=O.Cl
InChIInChI=1S/C21H21N3O.ClH/c1-14(2)13-24-19(12-23)20(16-6-4-3-5-7-16)18-10-15(11-22)8-9-17(18)21(24)25;/h3-10,14H,12-13,23H2,1-2H3;1H
InChIKeyZBXPTBVKRFHXHU-UHFFFAOYSA-N
MW367.88 g/mol
LogP4.08
Rot. Bonds4

About 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride

3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride (PubChem CID 22175257) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride
PubChem CID22175257
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C#N)ccc2c1=O.Cl
InChIInChI=1S/C21H21N3O.ClH/c1-14(2)13-24-19(12-23)20(16-6-4-3-5-7-16)18-10-15(11-22)8-9-17(18)21(24)25;/h3-10,14H,12-13,23H2,1-2H3;1H
InChIKeyZBXPTBVKRFHXHU-UHFFFAOYSA-N
XLogP4.08
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride?
The IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride (CID 22175257) is 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C#N)ccc2c1=O.Cl.
What is the InChIKey of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride?
The InChIKey is ZBXPTBVKRFHXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O.ClH/c1-14(2)13-24-19(12-23)20(16-6-4-3-5-7-16)18-10-15(11-22)8-9-17(18)21(24)25;/h3-10,14H,12-13,23H2,1-2H3;1H.
What are the key properties of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride?
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride has a molecular weight of 367.88 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbonitrile;hydrochloride is sourced from PubChem (CID 22175257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).