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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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).