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

C23H28ClN3O2 — CID 22175658

IUPAC3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)N(C)C)ccc2c1=O.Cl
InChIInChI=1S/C23H27N3O2.ClH/c1-15(2)14-26-20(13-24)21(16-8-6-5-7-9-16)19-12-17(22(27)25(3)4)10-11-18(19)23(26)28;/h5-12,15H,13-14,24H2,1-4H3;1H
InChIKeyUXYZLONGWCWWEU-UHFFFAOYSA-N
MW413.95 g/mol
LogP3.91
Rot. Bonds5

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

3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride (PubChem CID 22175658) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is 3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
PubChem CID22175658
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)N(C)C)ccc2c1=O.Cl
InChIInChI=1S/C23H27N3O2.ClH/c1-15(2)14-26-20(13-24)21(16-8-6-5-7-9-16)19-12-17(22(27)25(3)4)10-11-18(19)23(26)28;/h5-12,15H,13-14,24H2,1-4H3;1H
InChIKeyUXYZLONGWCWWEU-UHFFFAOYSA-N
XLogP3.91
TPSA68.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
The IUPAC name of 3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride (CID 22175658) is 3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride.
What is the SMILES notation for 3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
The canonical SMILES for 3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C(=O)N(C)C)ccc2c1=O.Cl.
What is the InChIKey of 3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
The InChIKey is UXYZLONGWCWWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2.ClH/c1-15(2)14-26-20(13-24)21(16-8-6-5-7-9-16)19-12-17(22(27)25(3)4)10-11-18(19)23(26)28;/h5-12,15H,13-14,24H2,1-4H3;1H.
What are the key properties of 3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride?
3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride has a molecular weight of 413.95 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N,N-dimethyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride is sourced from PubChem (CID 22175658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).