6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

C21H20BrN3O2 — CID 135566395

IUPAC6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCC3)cc2)c2cc(Br)ccc12
InChIInChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,13H2,(H2,24,26,27)/b23-12+
InChIKeyRZPRSYVDBXYUML-FSJBWODESA-N
MW426.31 g/mol
LogP4.34
Rot. Bonds4

About 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one

6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (PubChem CID 135566395) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
PubChem CID135566395
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one
SMILESO=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCC3)cc2)c2cc(Br)ccc12
InChIInChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,13H2,(H2,24,26,27)/b23-12+
InChIKeyRZPRSYVDBXYUML-FSJBWODESA-N
XLogP4.34
TPSA68.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 54.34
H-Bond Donors ≤ 52
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 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The IUPAC name of 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one (CID 135566395) is 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The canonical SMILES for 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is O=c1[nH]c(O)c(/C=N/c2ccc(CN3CCCC3)cc2)c2cc(Br)ccc12.
What is the InChIKey of 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
The InChIKey is RZPRSYVDBXYUML-FSJBWODESA-N. The full InChI is InChI=1S/C21H20BrN3O2/c22-15-5-8-17-18(11-15)19(21(27)24-20(17)26)12-23-16-6-3-14(4-7-16)13-25-9-1-2-10-25/h3-8,11-12H,1-2,9-10,13H2,(H2,24,26,27)/b23-12+.
What are the key properties of 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one?
6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one has a molecular weight of 426.31 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-hydroxy-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]iminomethyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 135566395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).