(4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one

C21H22BrN3O — CID 68698610

IUPAC(4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one
SMILESO=C1NCc2c(Br)cccc2/C1=C\Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H22BrN3O/c22-20-5-3-4-17-18(20)12-24-21(26)19(17)13-23-16-8-6-15(7-9-16)14-25-10-1-2-11-25/h3-9,13,23H,1-2,10-12,14H2,(H,24,26)/b19-13+
InChIKeyKVSUKOHESAAZRF-CPNJWEJPSA-N
MW412.33 g/mol
LogP4.13
Rot. Bonds4

About (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one

(4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one (PubChem CID 68698610) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name(4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one
PubChem CID68698610
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name(4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one
SMILESO=C1NCc2c(Br)cccc2/C1=C\Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C21H22BrN3O/c22-20-5-3-4-17-18(20)12-24-21(26)19(17)13-23-16-8-6-15(7-9-16)14-25-10-1-2-11-25/h3-9,13,23H,1-2,10-12,14H2,(H,24,26)/b19-13+
InChIKeyKVSUKOHESAAZRF-CPNJWEJPSA-N
XLogP4.13
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one with MolForge

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Related Compounds

N-[(Z)-(6-bromo-3H-isoquinolin-4-ylidene)methyl]-4-(piperidin-1-ylmethyl)aniline
CID 141177555
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17464843
N-methyl-4-(piperidin-1-ylmethyl)aniline
CID 18319987
4-[[4-[[4-[2-(cyclohexylamino)ethyl]piperazin-1-yl]methyl]phenyl]methoxy]-2,3-dihydroisoindol-1-one
CID 166684605
N-(4-bromophenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]prop-2-enamide
CID 68817727
4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
CID 169179363
1-[(4-bromophenyl)methyl]piperidine;phenylmethanamine
CID 174819017
4-hydroxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79200789
5-amino-3-[2-[4-(piperidin-1-ylmethyl)anilino]prop-2-enylidene]-1H-indol-2-one
CID 173248729
4-(1,3-dioxoisoindol-2-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108762001
ethane;4-methylsulfanyl-6-(piperidin-1-ylmethyl)-2,3-dihydroisoindol-1-one
CID 169179362
1-[(4-fluorophenyl)methyl]pyrrolidine
CID 10631195

Frequently Asked Questions

What is the IUPAC name of (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one?
The IUPAC name of (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one (CID 68698610) is (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one.
What is the SMILES notation for (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one?
The canonical SMILES for (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one is O=C1NCc2c(Br)cccc2/C1=C\Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one?
The InChIKey is KVSUKOHESAAZRF-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H22BrN3O/c22-20-5-3-4-17-18(20)12-24-21(26)19(17)13-23-16-8-6-15(7-9-16)14-25-10-1-2-11-25/h3-9,13,23H,1-2,10-12,14H2,(H,24,26)/b19-13+.
What are the key properties of (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one?
(4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one has a molecular weight of 412.33 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-8-bromo-4-[[4-(pyrrolidin-1-ylmethyl)anilino]methylidene]-1,2-dihydroisoquinolin-3-one is sourced from PubChem (CID 68698610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).