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

C25H27Cl2N5O2 — CID 10864012

IUPAC2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCCN1CCOCC1
InChIInChI=1S/C25H27Cl2N5O2/c1-15-16(5-4-10-32-11-13-34-14-12-32)17-8-9-20-23(21(17)24(33)28-15)31(2)25(29-20)30-22-18(26)6-3-7-19(22)27/h3,6-9H,4-5,10-14H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyNQTQEWNBVNKQNH-UHFFFAOYSA-N
MW500.43 g/mol
LogP5.04
Rot. Bonds6

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

2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one (PubChem CID 10864012) has the molecular formula C25H27Cl2N5O2 and a molecular weight of 500.43 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one
PubChem CID10864012
Molecular FormulaC25H27Cl2N5O2
Molecular Weight500.43 g/mol
Exact Mass499.15
IUPAC Name2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCCN1CCOCC1
InChIInChI=1S/C25H27Cl2N5O2/c1-15-16(5-4-10-32-11-13-34-14-12-32)17-8-9-20-23(21(17)24(33)28-15)31(2)25(29-20)30-22-18(26)6-3-7-19(22)27/h3,6-9H,4-5,10-14H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyNQTQEWNBVNKQNH-UHFFFAOYSA-N
XLogP5.04
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.43
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,6-Dichloro-phenylamino)-7-(3-diethylamino-propenyl)-1,6-dimethyl-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 9869943
N-(2-amino-5-phenylphenyl)-1-(2-morpholin-4-ylethyl)benzimidazole-5-carboxamide
CID 162710762
4-chloro-N-[1-(2-morpholin-4-ylethyl)benzimidazol-2-yl]benzamide
CID 1121185
2-(2,6-Dichloro-phenylamino)-1,6,7-trimethyl-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 9908247
2-(2,6-Dichloro-phenylamino)-6-(2-hydroxy-ethyl)-1,7-dimethyl-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 9953741
9H-Imidazo(4,5-H)isoquinolin-9-one, 2-((2,6-dichlorophenyl)amino)-1,8-dihydro-6,7-dimethyl-
CID 10248747
2-(2,6-Dichloro-phenylamino)-7-(3-dimethylamino-propenyl)-1,6-dimethyl-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 10366780
2-(2,6-Dichloro-phenylamino)-1,6-dimethyl-9-oxo-8,9-dihydro-1H-imidazo[4,5-h]isoquinoline-7-carbaldehyde
CID 10862285
2-(2,6-Dichlorophenylamino)-1,7-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-1,8-dihydro-imidazo[4,5-h]isoquinoline-9-one
CID 10885591
7-(3-Amino-propenyl)-2-(2,6-dichloro-phenylamino)-1,6-dimethyl-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 10950004
2-(2,6-Dichloro-phenylamino)-1,6-dimethyl-7-(3-morpholin-4-yl-propenyl)-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 10951171
2-(2,6-Dichlorophenylamino)-1,7-dimethyl-6-(2-morpholin-4-yl-ethyl)-1,8-dihydro-imidazo[4,5-h]isoquinoline-9-one
CID 10961937

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
The IUPAC name of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one (CID 10864012) is 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one.
What is the SMILES notation for 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
The canonical SMILES for 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one is Cc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCCN1CCOCC1.
What is the InChIKey of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
The InChIKey is NQTQEWNBVNKQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O2/c1-15-16(5-4-10-32-11-13-34-14-12-32)17-8-9-20-23(21(17)24(33)28-15)31(2)25(29-20)30-22-18(26)6-3-7-19(22)27/h3,6-9H,4-5,10-14H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one has a molecular weight of 500.43 g/mol, XLogP of 5.04, 6 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-(3-morpholin-4-ylpropyl)-8H-imidazo[4,5-h]isoquinolin-9-one is sourced from PubChem (CID 10864012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).