3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride

C23H26ClN3O2 — CID 69363560

IUPAC3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C=CC(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C23H25N3O2.ClH/c1-15(2)14-26-20(13-24)22(17-6-4-3-5-7-17)19-12-16(9-11-21(25)27)8-10-18(19)23(26)28;/h3-12,15H,13-14,24H2,1-2H3,(H2,25,27);1H
InChIKeyCOYJMGWSZHWPCJ-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.70
Rot. Bonds6

About 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride

3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride (PubChem CID 69363560) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride
PubChem CID69363560
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC Name3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C=CC(N)=O)ccc2c1=O.Cl
InChIInChI=1S/C23H25N3O2.ClH/c1-15(2)14-26-20(13-24)22(17-6-4-3-5-7-17)19-12-16(9-11-21(25)27)8-10-18(19)23(26)28;/h3-12,15H,13-14,24H2,1-2H3,(H2,25,27);1H
InChIKeyCOYJMGWSZHWPCJ-UHFFFAOYSA-N
XLogP3.70
TPSA91.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride?
The IUPAC name of 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride (CID 69363560) is 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride.
What is the SMILES notation for 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride?
The canonical SMILES for 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(C=CC(N)=O)ccc2c1=O.Cl.
What is the InChIKey of 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride?
The InChIKey is COYJMGWSZHWPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2.ClH/c1-15(2)14-26-20(13-24)22(17-6-4-3-5-7-17)19-12-16(9-11-21(25)27)8-10-18(19)23(26)28;/h3-12,15H,13-14,24H2,1-2H3,(H2,25,27);1H.
What are the key properties of 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride?
3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride is sourced from PubChem (CID 69363560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).