2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one

C24H23Cl2N5O3 — CID 10885591

IUPAC2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCOCC1
InChIInChI=1S/C24H23Cl2N5O3/c1-13-15(12-19(32)31-8-10-34-11-9-31)14-6-7-18-22(20(14)23(33)27-13)30(2)24(28-18)29-21-16(25)4-3-5-17(21)26/h3-7H,8-12H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyYMBLFHJARYURQV-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.17
Rot. Bonds4

About 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one

2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one (PubChem CID 10885591) has the molecular formula C24H23Cl2N5O3 and a molecular weight of 500.39 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one
PubChem CID10885591
Molecular FormulaC24H23Cl2N5O3
Molecular Weight500.39 g/mol
Exact Mass499.12
IUPAC Name2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCOCC1
InChIInChI=1S/C24H23Cl2N5O3/c1-13-15(12-19(32)31-8-10-34-11-9-31)14-6-7-18-22(20(14)23(33)27-13)30(2)24(28-18)29-21-16(25)4-3-5-17(21)26/h3-7H,8-12H2,1-2H3,(H,27,33)(H,28,29)
InChIKeyYMBLFHJARYURQV-UHFFFAOYSA-N
XLogP4.17
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
The IUPAC name of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one (CID 10885591) is 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one.
What is the SMILES notation for 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
The canonical SMILES for 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one is Cc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CC(=O)N1CCOCC1.
What is the InChIKey of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
The InChIKey is YMBLFHJARYURQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N5O3/c1-13-15(12-19(32)31-8-10-34-11-9-31)14-6-7-18-22(20(14)23(33)27-13)30(2)24(28-18)29-21-16(25)4-3-5-17(21)26/h3-7H,8-12H2,1-2H3,(H,27,33)(H,28,29).
What are the key properties of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one has a molecular weight of 500.39 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-8H-imidazo[4,5-h]isoquinolin-9-one is sourced from PubChem (CID 10885591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).