6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one

C26H26N2O — CID 67001989

IUPAC6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one
SMILESCC(C)Cc1c[nH]c(=O)c2cc(-c3ccccc3)c(-c3ccc(CN)cc3)cc12
InChIInChI=1S/C26H26N2O/c1-17(2)12-21-16-28-26(29)25-14-23(19-6-4-3-5-7-19)22(13-24(21)25)20-10-8-18(15-27)9-11-20/h3-11,13-14,16-17H,12,15,27H2,1-2H3,(H,28,29)
InChIKeyUNHYIGQOZNWETE-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.52
Rot. Bonds5

About 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one

6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one (PubChem CID 67001989) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one
PubChem CID67001989
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one
SMILESCC(C)Cc1c[nH]c(=O)c2cc(-c3ccccc3)c(-c3ccc(CN)cc3)cc12
InChIInChI=1S/C26H26N2O/c1-17(2)12-21-16-28-26(29)25-14-23(19-6-4-3-5-7-19)22(13-24(21)25)20-10-8-18(15-27)9-11-20/h3-11,13-14,16-17H,12,15,27H2,1-2H3,(H,28,29)
InChIKeyUNHYIGQOZNWETE-UHFFFAOYSA-N
XLogP5.52
TPSA58.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one?
The IUPAC name of 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one (CID 67001989) is 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one?
The canonical SMILES for 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one is CC(C)Cc1c[nH]c(=O)c2cc(-c3ccccc3)c(-c3ccc(CN)cc3)cc12.
What is the InChIKey of 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one?
The InChIKey is UNHYIGQOZNWETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-17(2)12-21-16-28-26(29)25-14-23(19-6-4-3-5-7-19)22(13-24(21)25)20-10-8-18(15-27)9-11-20/h3-11,13-14,16-17H,12,15,27H2,1-2H3,(H,28,29).
What are the key properties of 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one?
6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one has a molecular weight of 382.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)phenyl]-4-(2-methylpropyl)-7-phenyl-2H-isoquinolin-1-one is sourced from PubChem (CID 67001989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).