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

C21H23Cl2N3O2 — CID 22175519

IUPAC3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccc(Cl)cc2)c2cc(C(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C21H22ClN3O2.ClH/c1-12(2)11-25-18(10-23)19(13-3-6-15(22)7-4-13)17-9-14(20(24)26)5-8-16(17)21(25)27;/h3-9,12H,10-11,23H2,1-2H3,(H2,24,26);1H
InChIKeyMMGHBZFWCIJSTD-UHFFFAOYSA-N
MW420.34 g/mol
LogP3.96
Rot. Bonds5

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

3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride (PubChem CID 22175519) has the molecular formula C21H23Cl2N3O2 and a molecular weight of 420.34 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride
PubChem CID22175519
Molecular FormulaC21H23Cl2N3O2
Molecular Weight420.34 g/mol
Exact Mass419.12
IUPAC Name3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccc(Cl)cc2)c2cc(C(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C21H22ClN3O2.ClH/c1-12(2)11-25-18(10-23)19(13-3-6-15(22)7-4-13)17-9-14(20(24)26)5-8-16(17)21(25)27;/h3-9,12H,10-11,23H2,1-2H3,(H2,24,26);1H
InChIKeyMMGHBZFWCIJSTD-UHFFFAOYSA-N
XLogP3.96
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.34
LogP ≤ 53.96
H-Bond Donors ≤ 52
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-carboxamide;hydrochloride?
The IUPAC name of 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride (CID 22175519) is 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride is CC(C)Cn1c(CN)c(-c2ccc(Cl)cc2)c2cc(C(N)=O)ccc2c1=O.Cl.
What is the InChIKey of 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride?
The InChIKey is MMGHBZFWCIJSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2.ClH/c1-12(2)11-25-18(10-23)19(13-3-6-15(22)7-4-13)17-9-14(20(24)26)5-8-16(17)21(25)27;/h3-9,12H,10-11,23H2,1-2H3,(H2,24,26);1H.
What are the key properties of 3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride?
3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 420.34 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 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-carboxamide;hydrochloride is sourced from PubChem (CID 22175519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).