2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide

C23H27N3O3 — CID 22175713

IUPAC2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide
SMILESCc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(OCC(N)=O)cc23)cc1
InChIInChI=1S/C23H27N3O3/c1-14(2)12-26-20(11-24)22(16-6-4-15(3)5-7-16)19-10-17(29-13-21(25)27)8-9-18(19)23(26)28/h4-10,14H,11-13,24H2,1-3H3,(H2,25,27)
InChIKeyCCXPCKHNJUHZCP-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.96
Rot. Bonds7

About 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide

2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide (PubChem CID 22175713) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide
PubChem CID22175713
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide
SMILESCc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(OCC(N)=O)cc23)cc1
InChIInChI=1S/C23H27N3O3/c1-14(2)12-26-20(11-24)22(16-6-4-15(3)5-7-16)19-10-17(29-13-21(25)27)8-9-18(19)23(26)28/h4-10,14H,11-13,24H2,1-3H3,(H2,25,27)
InChIKeyCCXPCKHNJUHZCP-UHFFFAOYSA-N
XLogP2.96
TPSA100.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide?
The IUPAC name of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide (CID 22175713) is 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide?
The canonical SMILES for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide is Cc1ccc(-c2c(CN)n(CC(C)C)c(=O)c3ccc(OCC(N)=O)cc23)cc1.
What is the InChIKey of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide?
The InChIKey is CCXPCKHNJUHZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-14(2)12-26-20(11-24)22(16-6-4-15(3)5-7-16)19-10-17(29-13-21(25)27)8-9-18(19)23(26)28/h4-10,14H,11-13,24H2,1-3H3,(H2,25,27).
What are the key properties of 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide?
2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide has a molecular weight of 393.49 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]oxyacetamide is sourced from PubChem (CID 22175713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).