7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one

C21H19Cl2N5O — CID 10950004

IUPAC7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1c(/C=C/CN)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIInChI=1S/C21H19Cl2N5O/c1-11-12-8-9-16-19(17(12)20(29)25-15(11)7-4-10-24)28(2)21(26-16)27-18-13(22)5-3-6-14(18)23/h3-9H,10,24H2,1-2H3,(H,25,29)(H,26,27)/b7-4+
InChIKeyJIFORZFLPPLPJM-QPJJXVBHSA-N
MW428.32 g/mol
LogP4.75
Rot. Bonds4

About 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one

7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one (PubChem CID 10950004) has the molecular formula C21H19Cl2N5O and a molecular weight of 428.32 g/mol. Its IUPAC name is 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one.

Molecular Properties

Compound Name7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one
PubChem CID10950004
Molecular FormulaC21H19Cl2N5O
Molecular Weight428.32 g/mol
Exact Mass427.10
IUPAC Name7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1c(/C=C/CN)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIInChI=1S/C21H19Cl2N5O/c1-11-12-8-9-16-19(17(12)20(29)25-15(11)7-4-10-24)28(2)21(26-16)27-18-13(22)5-3-6-14(18)23/h3-9H,10,24H2,1-2H3,(H,25,29)(H,26,27)/b7-4+
InChIKeyJIFORZFLPPLPJM-QPJJXVBHSA-N
XLogP4.75
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
The IUPAC name of 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one (CID 10950004) is 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one.
What is the SMILES notation for 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
The canonical SMILES for 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one is Cc1c(/C=C/CN)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12.
What is the InChIKey of 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
The InChIKey is JIFORZFLPPLPJM-QPJJXVBHSA-N. The full InChI is InChI=1S/C21H19Cl2N5O/c1-11-12-8-9-16-19(17(12)20(29)25-15(11)7-4-10-24)28(2)21(26-16)27-18-13(22)5-3-6-14(18)23/h3-9H,10,24H2,1-2H3,(H,25,29)(H,26,27)/b7-4+.
What are the key properties of 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one has a molecular weight of 428.32 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-aminoprop-1-enyl]-2-(2,6-dichloroanilino)-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one is sourced from PubChem (CID 10950004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).