3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one

C15H20N2O — CID 54954419

IUPAC3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one
SMILESCCC(Nc1cc2ccccc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C15H20N2O/c1-4-13(10(2)3)16-14-9-11-7-5-6-8-12(11)15(18)17-14/h5-10,13H,4H2,1-3H3,(H2,16,17,18)
InChIKeyMVUYVVRHCHTZES-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.37
Rot. Bonds4

About 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one

3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one (PubChem CID 54954419) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one
PubChem CID54954419
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one
SMILESCCC(Nc1cc2ccccc2c(=O)[nH]1)C(C)C
InChIInChI=1S/C15H20N2O/c1-4-13(10(2)3)16-14-9-11-7-5-6-8-12(11)15(18)17-14/h5-10,13H,4H2,1-3H3,(H2,16,17,18)
InChIKeyMVUYVVRHCHTZES-UHFFFAOYSA-N
XLogP3.37
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one (CID 54954419) is 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one is CCC(Nc1cc2ccccc2c(=O)[nH]1)C(C)C.
What is the InChIKey of 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one?
The InChIKey is MVUYVVRHCHTZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-4-13(10(2)3)16-14-9-11-7-5-6-8-12(11)15(18)17-14/h5-10,13H,4H2,1-3H3,(H2,16,17,18).
What are the key properties of 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one?
3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one has a molecular weight of 244.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpentan-3-ylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 54954419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).