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

C23H23Cl2N5O — CID 10983330

IUPAC2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCCNC/C=C/c1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIInChI=1S/C23H23Cl2N5O/c1-4-26-12-6-9-17-13(2)14-10-11-18-21(19(14)22(31)27-17)30(3)23(28-18)29-20-15(24)7-5-8-16(20)25/h5-11,26H,4,12H2,1-3H3,(H,27,31)(H,28,29)/b9-6+
InChIKeyINTMKTCZPSHRQO-RMKNXTFCSA-N
MW456.38 g/mol
LogP5.40
Rot. Bonds6

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

2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one (PubChem CID 10983330) 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-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one
PubChem CID10983330
Molecular FormulaC23H23Cl2N5O
Molecular Weight456.38 g/mol
Exact Mass455.13
IUPAC Name2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCCNC/C=C/c1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C
InChIInChI=1S/C23H23Cl2N5O/c1-4-26-12-6-9-17-13(2)14-10-11-18-21(19(14)22(31)27-17)30(3)23(28-18)29-20-15(24)7-5-8-16(20)25/h5-11,26H,4,12H2,1-3H3,(H,27,31)(H,28,29)/b9-6+
InChIKeyINTMKTCZPSHRQO-RMKNXTFCSA-N
XLogP5.40
TPSA74.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)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-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one (CID 10983330) is 2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)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-(ethylamino)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-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one is CCNC/C=C/c1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1C.
What is the InChIKey of 2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
The InChIKey is INTMKTCZPSHRQO-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H23Cl2N5O/c1-4-26-12-6-9-17-13(2)14-10-11-18-21(19(14)22(31)27-17)30(3)23(28-18)29-20-15(24)7-5-8-16(20)25/h5-11,26H,4,12H2,1-3H3,(H,27,31)(H,28,29)/b9-6+.
What are the key properties of 2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one?
2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)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 5.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-7-[(E)-3-(ethylamino)prop-1-enyl]-1,6-dimethyl-8H-imidazo[4,5-h]isoquinolin-9-one is sourced from PubChem (CID 10983330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).