2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one

C24H28N2O2 — CID 4831611

IUPAC2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one
SMILESCC(C)CCC(C)/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H28N2O2/c1-17(2)13-14-18(3)25-15-22-20-11-7-8-12-21(20)23(27)26(24(22)28)16-19-9-5-4-6-10-19/h4-12,15,17-18,28H,13-14,16H2,1-3H3/b25-15+
InChIKeyGEDBVGSECWMSQZ-MFKUBSTISA-N
MW376.50 g/mol
LogP5.00
Rot. Bonds7

About 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one

2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one (PubChem CID 4831611) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one
PubChem CID4831611
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one
SMILESCC(C)CCC(C)/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C24H28N2O2/c1-17(2)13-14-18(3)25-15-22-20-11-7-8-12-21(20)23(27)26(24(22)28)16-19-9-5-4-6-10-19/h4-12,15,17-18,28H,13-14,16H2,1-3H3/b25-15+
InChIKeyGEDBVGSECWMSQZ-MFKUBSTISA-N
XLogP5.00
TPSA54.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 55.00
H-Bond Donors ≤ 51
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 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one?
The IUPAC name of 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one (CID 4831611) is 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one.
What is the SMILES notation for 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one?
The canonical SMILES for 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one is CC(C)CCC(C)/N=C/c1c(O)n(Cc2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one?
The InChIKey is GEDBVGSECWMSQZ-MFKUBSTISA-N. The full InChI is InChI=1S/C24H28N2O2/c1-17(2)13-14-18(3)25-15-22-20-11-7-8-12-21(20)23(27)26(24(22)28)16-19-9-5-4-6-10-19/h4-12,15,17-18,28H,13-14,16H2,1-3H3/b25-15+.
What are the key properties of 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one?
2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one has a molecular weight of 376.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-hydroxy-4-(5-methylhexan-2-yliminomethyl)isoquinolin-1-one is sourced from PubChem (CID 4831611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).