1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one

C17H23N3O2 — CID 91317993

IUPAC1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCCN3CCCCC3)cc2cc1=O
InChIInChI=1S/C17H23N3O2/c1-19-16(21)12-13-11-14(5-6-15(13)17(19)22)18-7-10-20-8-3-2-4-9-20/h5-6,11-12,18,22H,2-4,7-10H2,1H3
InChIKeyVRFZZARWFKEQDA-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.14
Rot. Bonds4

About 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one

1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one (PubChem CID 91317993) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one
PubChem CID91317993
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCCN3CCCCC3)cc2cc1=O
InChIInChI=1S/C17H23N3O2/c1-19-16(21)12-13-11-14(5-6-15(13)17(19)22)18-7-10-20-8-3-2-4-9-20/h5-6,11-12,18,22H,2-4,7-10H2,1H3
InChIKeyVRFZZARWFKEQDA-UHFFFAOYSA-N
XLogP2.14
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one?
The IUPAC name of 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one (CID 91317993) is 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one?
The canonical SMILES for 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one is Cn1c(O)c2ccc(NCCN3CCCCC3)cc2cc1=O.
What is the InChIKey of 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one?
The InChIKey is VRFZZARWFKEQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-16(21)12-13-11-14(5-6-15(13)17(19)22)18-7-10-20-8-3-2-4-9-20/h5-6,11-12,18,22H,2-4,7-10H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one?
1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one has a molecular weight of 301.39 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-methyl-6-(2-piperidin-1-ylethylamino)isoquinolin-3-one is sourced from PubChem (CID 91317993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).