3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one

C15H20N2O2 — CID 65047998

IUPAC3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one
SMILESCOCC(Nc1cc2ccccc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C15H20N2O2/c1-10(2)13(9-19-3)16-14-8-11-6-4-5-7-12(11)15(18)17-14/h4-8,10,13H,9H2,1-3H3,(H2,16,17,18)
InChIKeyZZKFKMWYOMTMDV-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.61
Rot. Bonds5

About 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one

3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one (PubChem CID 65047998) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one
PubChem CID65047998
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one
SMILESCOCC(Nc1cc2ccccc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C15H20N2O2/c1-10(2)13(9-19-3)16-14-8-11-6-4-5-7-12(11)15(18)17-14/h4-8,10,13H,9H2,1-3H3,(H2,16,17,18)
InChIKeyZZKFKMWYOMTMDV-UHFFFAOYSA-N
XLogP2.61
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one?
The IUPAC name of 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one (CID 65047998) is 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one is COCC(Nc1cc2ccccc2c(=O)[nH]1)C(C)C.
What is the InChIKey of 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one?
The InChIKey is ZZKFKMWYOMTMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10(2)13(9-19-3)16-14-8-11-6-4-5-7-12(11)15(18)17-14/h4-8,10,13H,9H2,1-3H3,(H2,16,17,18).
What are the key properties of 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one?
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one has a molecular weight of 260.34 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 65047998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).