3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one

C17H21N3O2 — CID 136529815

IUPAC3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/CCCN2CCCC2)c2ccccc12
InChIInChI=1S/C17H21N3O2/c21-16-14-7-2-1-6-13(14)15(17(22)19-16)12-18-8-5-11-20-9-3-4-10-20/h1-2,6-7,12H,3-5,8-11H2,(H2,19,21,22)/b18-12+
InChIKeyAQFKJZUOPXZOKB-LDADJPATSA-N
MW299.37 g/mol
LogP2.14
Rot. Bonds5

About 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one

3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one (PubChem CID 136529815) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one
PubChem CID136529815
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/CCCN2CCCC2)c2ccccc12
InChIInChI=1S/C17H21N3O2/c21-16-14-7-2-1-6-13(14)15(17(22)19-16)12-18-8-5-11-20-9-3-4-10-20/h1-2,6-7,12H,3-5,8-11H2,(H2,19,21,22)/b18-12+
InChIKeyAQFKJZUOPXZOKB-LDADJPATSA-N
XLogP2.14
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one (CID 136529815) is 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/CCCN2CCCC2)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one?
The InChIKey is AQFKJZUOPXZOKB-LDADJPATSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-16-14-7-2-1-6-13(14)15(17(22)19-16)12-18-8-5-11-20-9-3-4-10-20/h1-2,6-7,12H,3-5,8-11H2,(H2,19,21,22)/b18-12+.
What are the key properties of 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one?
3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one has a molecular weight of 299.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one is sourced from PubChem (CID 136529815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).