2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide

C22H25N3O3 — CID 10271081

IUPAC2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O
InChIInChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
InChIKeyGODOFGUHKFCHSR-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.65
Rot. Bonds7

About 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide

2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide (PubChem CID 10271081) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide
PubChem CID10271081
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O
InChIInChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26)
InChIKeyGODOFGUHKFCHSR-UHFFFAOYSA-N
XLogP2.65
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide?
The IUPAC name of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide (CID 10271081) is 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide?
The canonical SMILES for 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(OCC(N)=O)ccc2c1=O.
What is the InChIKey of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide?
The InChIKey is GODOFGUHKFCHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14(2)12-25-19(11-23)21(15-6-4-3-5-7-15)18-10-16(28-13-20(24)26)8-9-17(18)22(25)27/h3-10,14H,11-13,23H2,1-2H3,(H2,24,26).
What are the key properties of 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide?
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide has a molecular weight of 379.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]oxyacetamide is sourced from PubChem (CID 10271081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).