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

C21H24N2O3S — CID 22176414

IUPAC3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(S(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C21H24N2O3S/c1-14(2)13-23-19(12-22)20(15-7-5-4-6-8-15)18-11-16(27(3,25)26)9-10-17(18)21(23)24/h4-11,14H,12-13,22H2,1-3H3
InChIKeyJRQKPGCZZDLUED-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.19
Rot. Bonds5

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

3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one (PubChem CID 22176414) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one
PubChem CID22176414
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(S(C)(=O)=O)ccc2c1=O
InChIInChI=1S/C21H24N2O3S/c1-14(2)13-23-19(12-22)20(15-7-5-4-6-8-15)18-11-16(27(3,25)26)9-10-17(18)21(23)24/h4-11,14H,12-13,22H2,1-3H3
InChIKeyJRQKPGCZZDLUED-UHFFFAOYSA-N
XLogP3.19
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one (CID 22176414) is 3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(S(C)(=O)=O)ccc2c1=O.
What is the InChIKey of 3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one?
The InChIKey is JRQKPGCZZDLUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14(2)13-23-19(12-22)20(15-7-5-4-6-8-15)18-11-16(27(3,25)26)9-10-17(18)21(23)24/h4-11,14H,12-13,22H2,1-3H3.
What are the key properties of 3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one?
3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one has a molecular weight of 384.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2-(2-methylpropyl)-6-methylsulfonyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 22176414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).