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

C16H22N2O — CID 55260767

IUPAC3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one
SMILESCCC(CC)C(C)Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H22N2O/c1-4-12(5-2)11(3)17-15-10-13-8-6-7-9-14(13)16(19)18-15/h6-12H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyZAAUIDZXHWNDPH-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.76
Rot. Bonds5

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

3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one (PubChem CID 55260767) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one
PubChem CID55260767
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one
SMILESCCC(CC)C(C)Nc1cc2ccccc2c(=O)[nH]1
InChIInChI=1S/C16H22N2O/c1-4-12(5-2)11(3)17-15-10-13-8-6-7-9-14(13)16(19)18-15/h6-12H,4-5H2,1-3H3,(H2,17,18,19)
InChIKeyZAAUIDZXHWNDPH-UHFFFAOYSA-N
XLogP3.76
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one?
The IUPAC name of 3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one (CID 55260767) is 3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one?
The canonical SMILES for 3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one is CCC(CC)C(C)Nc1cc2ccccc2c(=O)[nH]1.
What is the InChIKey of 3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one?
The InChIKey is ZAAUIDZXHWNDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-12(5-2)11(3)17-15-10-13-8-6-7-9-14(13)16(19)18-15/h6-12H,4-5H2,1-3H3,(H2,17,18,19).
What are the key properties of 3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one?
3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one has a molecular weight of 258.37 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylpentan-2-ylamino)-2H-isoquinolin-1-one is sourced from PubChem (CID 55260767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).