3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one

C25H22N4O2 — CID 135709408

IUPAC3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(N3CCCC3)cc2)c(O)n1-c1ccccn1
InChIInChI=1S/C25H22N4O2/c30-24-21-8-2-1-7-20(21)22(25(31)29(24)23-9-3-4-14-26-23)17-27-18-10-12-19(13-11-18)28-15-5-6-16-28/h1-4,7-14,17,31H,5-6,15-16H2/b27-17+
InChIKeyIGUZTDSWYJMLQC-WPWMEQJKSA-N
MW410.48 g/mol
LogP4.44
Rot. Bonds4

About 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one

3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one (PubChem CID 135709408) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
PubChem CID135709408
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one
SMILESO=c1c2ccccc2c(/C=N/c2ccc(N3CCCC3)cc2)c(O)n1-c1ccccn1
InChIInChI=1S/C25H22N4O2/c30-24-21-8-2-1-7-20(21)22(25(31)29(24)23-9-3-4-14-26-23)17-27-18-10-12-19(13-11-18)28-15-5-6-16-28/h1-4,7-14,17,31H,5-6,15-16H2/b27-17+
InChIKeyIGUZTDSWYJMLQC-WPWMEQJKSA-N
XLogP4.44
TPSA70.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-2-pyridin-2-yl-4-[[3-(trifluoromethyl)phenyl]iminomethyl]isoquinolin-1-one
CID 135709242
4-[(4-ethoxy-3-methoxyphenyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135839524
4-[(3,5-dichloro-4-pyridinyl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135674685
4-[(E)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yliminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135836709
3-hydroxy-4-[(5-methyl-2-pyridinyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709190
2-[(E)-(3-hydroxy-1-oxo-2-pyridin-2-ylisoquinolin-4-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonitrile
CID 135709403
3-hydroxy-4-[(2-methyl-3-nitrophenyl)iminomethyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709329
3-hydroxy-4-[(E)-[(2-methylphenyl)hydrazinylidene]methyl]-2-pyridin-2-ylisoquinolin-1-one
CID 135709153
4-[(E)-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)iminomethyl]-3-hydroxy-2-pyridin-2-ylisoquinolin-1-one
CID 135709306
3-hydroxy-4-[(4-methylphenyl)iminomethyl]-2-phenylisoquinolin-1-one
CID 3561966
3-hydroxy-4-[(4-hydroxyphenyl)iminomethyl]-2-(1,3-thiazol-2-yl)isoquinolin-1-one
CID 2390010
ethyl 4-[3-hydroxy-4-[(4-morpholin-4-ylphenyl)iminomethyl]-1-oxoisoquinolin-2-yl]benzoate
CID 3603965

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one (CID 135709408) is 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one is O=c1c2ccccc2c(/C=N/c2ccc(N3CCCC3)cc2)c(O)n1-c1ccccn1.
What is the InChIKey of 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one?
The InChIKey is IGUZTDSWYJMLQC-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H22N4O2/c30-24-21-8-2-1-7-20(21)22(25(31)29(24)23-9-3-4-14-26-23)17-27-18-10-12-19(13-11-18)28-15-5-6-16-28/h1-4,7-14,17,31H,5-6,15-16H2/b27-17+.
What are the key properties of 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one?
3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one has a molecular weight of 410.48 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-pyridin-2-yl-4-[(4-pyrrolidin-1-ylphenyl)iminomethyl]isoquinolin-1-one is sourced from PubChem (CID 135709408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).