3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one

C17H14N2O2 — CID 4897006

IUPAC3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
SMILESC/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O2/c1-18-11-15-13-9-5-6-10-14(13)16(20)19(17(15)21)12-7-3-2-4-8-12/h2-11,21H,1H3/b18-11+
InChIKeyVLSPODBJCGHICZ-WOJGMQOQSA-N
MW278.31 g/mol
LogP2.74
Rot. Bonds2

About 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one

3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one (PubChem CID 4897006) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
PubChem CID4897006
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
SMILESC/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C17H14N2O2/c1-18-11-15-13-9-5-6-10-14(13)16(20)19(17(15)21)12-7-3-2-4-8-12/h2-11,21H,1H3/b18-11+
InChIKeyVLSPODBJCGHICZ-WOJGMQOQSA-N
XLogP2.74
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-(phenylamino)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875749
N,2-dimethyl-N-phenylbenzamide
CID 5222383
(4Z)-4-[({4-[(diethylamino)methyl]phenyl}amino)methylidene]-6-[(4-methylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875754
(Z)-4-(((3-(diethylamino)propyl)amino)methylene)-2-(m-tolyl)isoquinoline-1,3(2H,4H)-dione
CID 4891463
11H-Dibenzo[b,e]azepine-10-carboxylic acid diethylamide
CID 42635160
3-hydroxy-2-methyl-1-oxo-N-phenyl-1,2-dihydro-4-isoquinolinecarboxamide
CID 135536708
(4Z)-6-Iodo-4-({[(2-oxo-1-phenyl-1,2dihydropyridin-4-yl)methyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135875624
(4Z)-6-Iodo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939776
(4Z)-6-Iodo-4-({[4-(4-methylpiperazin-1-yl)phenyl]amino}-methylene)isoquinoline-1,3(2H,4H)-dione
CID 135939811
(4Z)-4-({[4-(3,5-Dimethylpiperazin-1-yl)phenyl]amino}methylene)-6-iodoisoquinoline-1,3(2H,4H)-dione
CID 135939833
(4Z)-6-Iodo-4-[({4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]phenyl}amino)methylene]-isoquinoline-1,3(2H,4H)-dione
CID 135939836
(4E)-4-[(2-hydroxyethylamino)methylidene]-2-phenylisoquinoline-1,3-dione
CID 1831390

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one (CID 4897006) is 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one is C/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one?
The InChIKey is VLSPODBJCGHICZ-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H14N2O2/c1-18-11-15-13-9-5-6-10-14(13)16(20)19(17(15)21)12-7-3-2-4-8-12/h2-11,21H,1H3/b18-11+.
What are the key properties of 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one?
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one has a molecular weight of 278.31 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 4897006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).