3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

C21H24N2O2 — CID 22175534

IUPAC3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1
InChIInChI=1S/C21H24N2O2/c1-14(2)13-23-19(12-22)20(15-7-5-4-6-8-15)18-11-16(25-3)9-10-17(18)21(23)24/h4-11,14H,12-13,22H2,1-3H3
InChIKeyXTAAQZWWWVBDRN-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.79
Rot. Bonds5

About 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (PubChem CID 22175534) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
PubChem CID22175534
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCOc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1
InChIInChI=1S/C21H24N2O2/c1-14(2)13-23-19(12-22)20(15-7-5-4-6-8-15)18-11-16(25-3)9-10-17(18)21(23)24/h4-11,14H,12-13,22H2,1-3H3
InChIKeyXTAAQZWWWVBDRN-UHFFFAOYSA-N
XLogP3.79
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (CID 22175534) is 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is COc1ccc2c(=O)n(CC(C)C)c(CN)c(-c3ccccc3)c2c1.
What is the InChIKey of 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The InChIKey is XTAAQZWWWVBDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-14(2)13-23-19(12-22)20(15-7-5-4-6-8-15)18-11-16(25-3)9-10-17(18)21(23)24/h4-11,14H,12-13,22H2,1-3H3.
What are the key properties of 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one has a molecular weight of 336.44 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-methoxy-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 22175534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).