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

C18H25N3O2 — CID 91210084

IUPAC1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCCCN3CCCCC3)cc2cc1=O
InChIInChI=1S/C18H25N3O2/c1-20-17(22)13-14-12-15(6-7-16(14)18(20)23)19-8-5-11-21-9-3-2-4-10-21/h6-7,12-13,19,23H,2-5,8-11H2,1H3
InChIKeyWSCCMCWFVJRGRJ-UHFFFAOYSA-N
MW315.42 g/mol
LogP2.53
Rot. Bonds5

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

1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one (PubChem CID 91210084) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one.

Molecular Properties

Compound Name1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one
PubChem CID91210084
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one
SMILESCn1c(O)c2ccc(NCCCN3CCCCC3)cc2cc1=O
InChIInChI=1S/C18H25N3O2/c1-20-17(22)13-14-12-15(6-7-16(14)18(20)23)19-8-5-11-21-9-3-2-4-10-21/h6-7,12-13,19,23H,2-5,8-11H2,1H3
InChIKeyWSCCMCWFVJRGRJ-UHFFFAOYSA-N
XLogP2.53
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one?
The IUPAC name of 1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one (CID 91210084) is 1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one.
What is the SMILES notation for 1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one?
The canonical SMILES for 1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one is Cn1c(O)c2ccc(NCCCN3CCCCC3)cc2cc1=O.
What is the InChIKey of 1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one?
The InChIKey is WSCCMCWFVJRGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-20-17(22)13-14-12-15(6-7-16(14)18(20)23)19-8-5-11-21-9-3-2-4-10-21/h6-7,12-13,19,23H,2-5,8-11H2,1H3.
What are the key properties of 1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one?
1-hydroxy-2-methyl-6-(3-piperidin-1-ylpropylamino)isoquinolin-3-one has a molecular weight of 315.42 g/mol, XLogP of 2.53, 5 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-(3-piperidin-1-ylpropylamino)isoquinolin-3-one is sourced from PubChem (CID 91210084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).