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

C21H24ClN3O2 — CID 22175262

IUPAC3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C21H23N3O2.ClH/c1-13(2)12-24-18(11-22)19(14-6-4-3-5-7-14)17-10-15(20(23)25)8-9-16(17)21(24)26;/h3-10,13H,11-12,22H2,1-2H3,(H2,23,25);1H
InChIKeyCKXIKLPAAUCJFU-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.30
Rot. Bonds5

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

3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride (PubChem CID 22175262) has the molecular formula C21H24ClN3O2 and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
PubChem CID22175262
Molecular FormulaC21H24ClN3O2
Molecular Weight385.90 g/mol
Exact Mass385.16
IUPAC Name3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C21H23N3O2.ClH/c1-13(2)12-24-18(11-22)19(14-6-4-3-5-7-14)17-10-15(20(23)25)8-9-16(17)21(24)26;/h3-10,13H,11-12,22H2,1-2H3,(H2,23,25);1H
InChIKeyCKXIKLPAAUCJFU-UHFFFAOYSA-N
XLogP3.30
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-carboxamide;hydrochloride?
The IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride (CID 22175262) is 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O.Cl.
What is the InChIKey of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
The InChIKey is CKXIKLPAAUCJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.ClH/c1-13(2)12-24-18(11-22)19(14-6-4-3-5-7-14)17-10-15(20(23)25)8-9-16(17)21(24)26;/h3-10,13H,11-12,22H2,1-2H3,(H2,23,25);1H.
What are the key properties of 3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 385.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 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-carboxamide;hydrochloride is sourced from PubChem (CID 22175262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).