3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C22H23N3O2 — CID 135863018

IUPAC3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CCN3CCCC3)cc2)c2ccccc12
InChIInChI=1S/C22H23N3O2/c26-21-19-6-2-1-5-18(19)20(22(27)24-21)15-23-17-9-7-16(8-10-17)11-14-25-12-3-4-13-25/h1-2,5-10,15H,3-4,11-14H2,(H2,24,26,27)/b23-15+
InChIKeyPZRIOIZALKOCQB-HZHRSRAPSA-N
MW361.45 g/mol
LogP3.62
Rot. Bonds5

About 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135863018) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135863018
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CCN3CCCC3)cc2)c2ccccc12
InChIInChI=1S/C22H23N3O2/c26-21-19-6-2-1-5-18(19)20(22(27)24-21)15-23-17-9-7-16(8-10-17)11-14-25-12-3-4-13-25/h1-2,5-10,15H,3-4,11-14H2,(H2,24,26,27)/b23-15+
InChIKeyPZRIOIZALKOCQB-HZHRSRAPSA-N
XLogP3.62
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135863018) is 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CCN3CCCC3)cc2)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is PZRIOIZALKOCQB-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-21-19-6-2-1-5-18(19)20(22(27)24-21)15-23-17-9-7-16(8-10-17)11-14-25-12-3-4-13-25/h1-2,5-10,15H,3-4,11-14H2,(H2,24,26,27)/b23-15+.
What are the key properties of 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 361.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-(2-pyrrolidin-1-ylethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135863018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).