3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one

C16H20N2O2 — CID 175391516

IUPAC3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(C(C)N)n(C3CC3CO)c(=O)c12
InChIInChI=1S/C16H20N2O2/c1-9-4-3-5-11-6-13(10(2)17)18(16(20)15(9)11)14-7-12(14)8-19/h3-6,10,12,14,19H,7-8,17H2,1-2H3
InChIKeyBOYQMCVCMLUMRN-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.88
Rot. Bonds3

About 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one

3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one (PubChem CID 175391516) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one.

Molecular Properties

Compound Name3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one
PubChem CID175391516
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one
SMILESCc1cccc2cc(C(C)N)n(C3CC3CO)c(=O)c12
InChIInChI=1S/C16H20N2O2/c1-9-4-3-5-11-6-13(10(2)17)18(16(20)15(9)11)14-7-12(14)8-19/h3-6,10,12,14,19H,7-8,17H2,1-2H3
InChIKeyBOYQMCVCMLUMRN-UHFFFAOYSA-N
XLogP1.88
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one?
The IUPAC name of 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one (CID 175391516) is 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one.
What is the SMILES notation for 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one?
The canonical SMILES for 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one is Cc1cccc2cc(C(C)N)n(C3CC3CO)c(=O)c12.
What is the InChIKey of 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one?
The InChIKey is BOYQMCVCMLUMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-9-4-3-5-11-6-13(10(2)17)18(16(20)15(9)11)14-7-12(14)8-19/h3-6,10,12,14,19H,7-8,17H2,1-2H3.
What are the key properties of 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one?
3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one has a molecular weight of 272.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-2-[2-(hydroxymethyl)cyclopropyl]-8-methylisoquinolin-1-one is sourced from PubChem (CID 175391516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).