4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one

C23H27N3O2 — CID 4898683

IUPAC4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H27N3O2/c1-3-25(4-2)16-10-15-24-17-21-19-13-8-9-14-20(19)22(27)26(23(21)28)18-11-6-5-7-12-18/h5-9,11-14,17,28H,3-4,10,15-16H2,1-2H3/b24-17+
InChIKeyGQXOZCXIXDPHHS-JJIBRWJFSA-N
MW377.49 g/mol
LogP3.85
Rot. Bonds8

About 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one

4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one (PubChem CID 4898683) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
PubChem CID4898683
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
SMILESCCN(CC)CCC/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C23H27N3O2/c1-3-25(4-2)16-10-15-24-17-21-19-13-8-9-14-20(19)22(27)26(23(21)28)18-11-6-5-7-12-18/h5-9,11-14,17,28H,3-4,10,15-16H2,1-2H3/b24-17+
InChIKeyGQXOZCXIXDPHHS-JJIBRWJFSA-N
XLogP3.85
TPSA57.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-(2,4,6-trimethylphenyl)isoquinolin-1-one
CID 4859324
3-hydroxy-4-(methyliminomethyl)-2-phenylisoquinolin-1-one
CID 4897006
4-[[1-(dimethylamino)cyclohexyl]methyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one
CID 135652937
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 3547283
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
4-[[(2S)-2-(dimethylamino)-2-phenylethyl]iminomethyl]-3-hydroxy-2-(3-methoxyphenyl)isoquinolin-1-one
CID 135885241
5-[3-(diethylamino)propyliminomethyl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 3439445
5-[3-(diethylamino)propyliminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 3258723
1-(2,6-dichlorophenyl)-3-[2-(diethylamino)ethyliminomethyl]indol-2-ol
CID 3075122
4-[2-[di(propan-2-yl)amino]ethyliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135915612
5-[N-[3-(diethylamino)propyl]-C-methylcarbonimidoyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 3799458
N,N-diethyl-3-[3-hydroxy-4-(naphthalen-1-yliminomethyl)-1-oxoisoquinolin-2-yl]benzenesulfonamide
CID 3981443

Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The IUPAC name of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one (CID 4898683) is 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one.
What is the SMILES notation for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The canonical SMILES for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one is CCN(CC)CCC/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
The InChIKey is GQXOZCXIXDPHHS-JJIBRWJFSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-25(4-2)16-10-15-24-17-21-19-13-8-9-14-20(19)22(27)26(23(21)28)18-11-6-5-7-12-18/h5-9,11-14,17,28H,3-4,10,15-16H2,1-2H3/b24-17+.
What are the key properties of 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one?
4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one has a molecular weight of 377.49 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylamino)propyliminomethyl]-3-hydroxy-2-phenylisoquinolin-1-one is sourced from PubChem (CID 4898683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).