6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

C25H24N4O2 — CID 135875749

IUPAC6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCN(C)Cc1ccc(/N=C/c2c(O)[nH]c(=O)c3ccc(Nc4ccccc4)cc23)cc1
InChIInChI=1S/C25H24N4O2/c1-29(2)16-17-8-10-18(11-9-17)26-15-23-22-14-20(27-19-6-4-3-5-7-19)12-13-21(22)24(30)28-25(23)31/h3-15,27H,16H2,1-2H3,(H2,28,30,31)/b26-15+
InChIKeyUQESCUJLQXEFJF-CVKSISIWSA-N
MW412.49 g/mol
LogP4.79
Rot. Bonds6

About 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one

6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135875749) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135875749
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
SMILESCN(C)Cc1ccc(/N=C/c2c(O)[nH]c(=O)c3ccc(Nc4ccccc4)cc23)cc1
InChIInChI=1S/C25H24N4O2/c1-29(2)16-17-8-10-18(11-9-17)26-15-23-22-14-20(27-19-6-4-3-5-7-19)12-13-21(22)24(30)28-25(23)31/h3-15,27H,16H2,1-2H3,(H2,28,30,31)/b26-15+
InChIKeyUQESCUJLQXEFJF-CVKSISIWSA-N
XLogP4.79
TPSA80.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one (CID 135875749) is 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is CN(C)Cc1ccc(/N=C/c2c(O)[nH]c(=O)c3ccc(Nc4ccccc4)cc23)cc1.
What is the InChIKey of 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is UQESCUJLQXEFJF-CVKSISIWSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-29(2)16-17-8-10-18(11-9-17)26-15-23-22-14-20(27-19-6-4-3-5-7-19)12-13-21(22)24(30)28-25(23)31/h3-15,27H,16H2,1-2H3,(H2,28,30,31)/b26-15+.
What are the key properties of 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one?
6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 412.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-4-[[4-[(dimethylamino)methyl]phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135875749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).