3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C22H23N3O2 — CID 135939805

IUPAC3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C22H23N3O2/c26-21-19-7-3-2-6-18(19)20(22(27)24-21)14-23-17-10-8-16(9-11-17)15-25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13,15H2,(H2,24,26,27)/b23-14+
InChIKeyHESTVKKGEPAUNN-OEAKJJBVSA-N
MW361.45 g/mol
LogP3.97
Rot. Bonds4

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

3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135939805) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135939805
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2ccccc12
InChIInChI=1S/C22H23N3O2/c26-21-19-7-3-2-6-18(19)20(22(27)24-21)14-23-17-10-8-16(9-11-17)15-25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13,15H2,(H2,24,26,27)/b23-14+
InChIKeyHESTVKKGEPAUNN-OEAKJJBVSA-N
XLogP3.97
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 53.97
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-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135939805) is 3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCCC3)cc2)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is HESTVKKGEPAUNN-OEAKJJBVSA-N. The full InChI is InChI=1S/C22H23N3O2/c26-21-19-7-3-2-6-18(19)20(22(27)24-21)14-23-17-10-8-16(9-11-17)15-25-12-4-1-5-13-25/h2-3,6-11,14H,1,4-5,12-13,15H2,(H2,24,26,27)/b23-14+.
What are the key properties of 3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 361.45 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[[4-(piperidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135939805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).