3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride

C21H21Cl2N3O — CID 22175246

IUPAC3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccc(Cl)cc2)c2cc(C#N)ccc2c1=O.Cl
InChIInChI=1S/C21H20ClN3O.ClH/c1-13(2)12-25-19(11-24)20(15-4-6-16(22)7-5-15)18-9-14(10-23)3-8-17(18)21(25)26;/h3-9,13H,11-12,24H2,1-2H3;1H
InChIKeyINPNJGKKUKWCKV-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.73
Rot. Bonds4

About 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride

3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride (PubChem CID 22175246) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride
PubChem CID22175246
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccc(Cl)cc2)c2cc(C#N)ccc2c1=O.Cl
InChIInChI=1S/C21H20ClN3O.ClH/c1-13(2)12-25-19(11-24)20(15-4-6-16(22)7-5-15)18-9-14(10-23)3-8-17(18)21(25)26;/h3-9,13H,11-12,24H2,1-2H3;1H
InChIKeyINPNJGKKUKWCKV-UHFFFAOYSA-N
XLogP4.73
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride?
The IUPAC name of 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride (CID 22175246) is 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride is CC(C)Cn1c(CN)c(-c2ccc(Cl)cc2)c2cc(C#N)ccc2c1=O.Cl.
What is the InChIKey of 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride?
The InChIKey is INPNJGKKUKWCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O.ClH/c1-13(2)12-25-19(11-24)20(15-4-6-16(22)7-5-15)18-9-14(10-23)3-8-17(18)21(25)26;/h3-9,13H,11-12,24H2,1-2H3;1H.
What are the key properties of 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride?
3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride has a molecular weight of 402.33 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carbonitrile;hydrochloride is sourced from PubChem (CID 22175246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).