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

C23H23Cl2N5O — CID 10366780

IUPAC2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1c(/C=C/CN(C)C)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIInChI=1S/C23H23Cl2N5O/c1-13-14-10-11-18-21(19(14)22(31)26-17(13)9-6-12-29(2)3)30(4)23(27-18)28-20-15(24)7-5-8-16(20)25/h5-11H,12H2,1-4H3,(H,26,31)(H,27,28)/b9-6+
InChIKeyPTCNTOQUSLUMLU-RMKNXTFCSA-N
MW456.38 g/mol
LogP5.35
Rot. Bonds5

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

2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one (PubChem CID 10366780) has the molecular formula C23H23Cl2N5O and a molecular weight of 456.38 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one
PubChem CID10366780
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1c(/C=C/CN(C)C)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12
InChIInChI=1S/C23H23Cl2N5O/c1-13-14-10-11-18-21(19(14)22(31)26-17(13)9-6-12-29(2)3)30(4)23(27-18)28-20-15(24)7-5-8-16(20)25/h5-11H,12H2,1-4H3,(H,26,31)(H,27,28)/b9-6+
InChIKeyPTCNTOQUSLUMLU-RMKNXTFCSA-N
XLogP5.35
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
The IUPAC name of 2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one (CID 10366780) is 2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one.
What is the SMILES notation for 2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
The canonical SMILES for 2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one is Cc1c(/C=C/CN(C)C)[nH]c(=O)c2c1ccc1nc(Nc3c(Cl)cccc3Cl)n(C)c12.
What is the InChIKey of 2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
The InChIKey is PTCNTOQUSLUMLU-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c1-13-14-10-11-18-21(19(14)22(31)26-17(13)9-6-12-29(2)3)30(4)23(27-18)28-20-15(24)7-5-8-16(20)25/h5-11H,12H2,1-4H3,(H,26,31)(H,27,28)/b9-6+.
What are the key properties of 2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one has a molecular weight of 456.38 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-7-[(E)-3-(dimethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one is sourced from PubChem (CID 10366780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).