4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one

C18H22N2O2 — CID 135925889

IUPAC4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/C2CCCCCCC2)c2ccccc12
InChIInChI=1S/C18H22N2O2/c21-17-15-11-7-6-10-14(15)16(18(22)20-17)12-19-13-8-4-2-1-3-5-9-13/h6-7,10-13H,1-5,8-9H2,(H2,20,21,22)/b19-12+
InChIKeyMLCPFKBXXJSGKC-XDHOZWIPSA-N
MW298.39 g/mol
LogP3.77
Rot. Bonds2

About 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one

4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one (PubChem CID 135925889) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Name4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
PubChem CID135925889
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/C2CCCCCCC2)c2ccccc12
InChIInChI=1S/C18H22N2O2/c21-17-15-11-7-6-10-14(15)16(18(22)20-17)12-19-13-8-4-2-1-3-5-9-13/h6-7,10-13H,1-5,8-9H2,(H2,20,21,22)/b19-12+
InChIKeyMLCPFKBXXJSGKC-XDHOZWIPSA-N
XLogP3.77
TPSA65.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclooctyliminomethyl)-1H-indol-2-ol
CID 2256129
5-(cycloheptyliminomethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
CID 4830187
4-[(2,6-dihydroxyphenyl)iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
CID 135863161
3-hydroxy-4-(3-pyrrolidin-1-ylpropyliminomethyl)-2H-isoquinolin-1-one
CID 136529815
3-(cycloheptyliminomethyl)-1-methylindol-2-ol
CID 136935322
4-[[4-(3,5-dimethylpiperazin-1-yl)phenyl]iminomethyl]-3-hydroxy-2H-isoquinolin-1-one
CID 172720500
N-cyclohexyl-1-(7-methoxy-2-phenyl-1H-indol-3-yl)methanimine
CID 137062424
2-(cycloheptyliminomethyl)-1-benzothiophen-3-ol
CID 916108
3-hydroxy-N-[(3-hydroxy-1-oxo-2H-isoquinolin-4-yl)methylideneamino]benzamide
CID 137098407
4-(cycloheptyliminomethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 804939
3-hydroxy-4-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)iminomethyl]-2H-isoquinolin-1-one
CID 137153760
(3E)-1-cyclohexyl-3-[(4-hydroxy-2-oxo-1H-quinolin-3-yl)methylidene]thiourea
CID 135409079

Frequently Asked Questions

What is the IUPAC name of 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
The IUPAC name of 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one (CID 135925889) is 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one.
What is the SMILES notation for 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
The canonical SMILES for 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/C2CCCCCCC2)c2ccccc12.
What is the InChIKey of 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
The InChIKey is MLCPFKBXXJSGKC-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H22N2O2/c21-17-15-11-7-6-10-14(15)16(18(22)20-17)12-19-13-8-4-2-1-3-5-9-13/h6-7,10-13H,1-5,8-9H2,(H2,20,21,22)/b19-12+.
What are the key properties of 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one?
4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one has a molecular weight of 298.39 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclooctyliminomethyl)-3-hydroxy-2H-isoquinolin-1-one is sourced from PubChem (CID 135925889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).