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

C25H25Cl2N5O3 — CID 11730954

IUPAC2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCC(=O)N1CCOCC1
InChIInChI=1S/C25H25Cl2N5O3/c1-14-15(7-9-20(33)32-10-12-35-13-11-32)16-6-8-19-23(21(16)24(34)28-14)31(2)25(29-19)30-22-17(26)4-3-5-18(22)27/h3-6,8H,7,9-13H2,1-2H3,(H,28,34)(H,29,30)
InChIKeyISNFTACXVBSUFU-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.57
Rot. Bonds5

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

2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one (PubChem CID 11730954) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one.

Molecular Properties

Compound Name2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one
PubChem CID11730954
Molecular FormulaC25H25Cl2N5O3
Molecular Weight514.41 g/mol
Exact Mass513.13
IUPAC Name2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one
SMILESCc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCC(=O)N1CCOCC1
InChIInChI=1S/C25H25Cl2N5O3/c1-14-15(7-9-20(33)32-10-12-35-13-11-32)16-6-8-19-23(21(16)24(34)28-14)31(2)25(29-19)30-22-17(26)4-3-5-18(22)27/h3-6,8H,7,9-13H2,1-2H3,(H,28,34)(H,29,30)
InChIKeyISNFTACXVBSUFU-UHFFFAOYSA-N
XLogP4.57
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.57
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
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-Dichloro-phenylamino)-1,7-dimethyl-6-(3-morpholin-4-yl-propyl)-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 10864012
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
2-(2,6-Dichloro-phenylamino)-7-(3-ethylamino-propenyl)-1,6-dimethyl-1,8-dihydro-imidazo[4,5-h]isoquinolin-9-one
CID 10983330

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
The IUPAC name of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one (CID 11730954) is 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-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-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
The canonical SMILES for 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one is Cc1[nH]c(=O)c2c(ccc3nc(Nc4c(Cl)cccc4Cl)n(C)c32)c1CCC(=O)N1CCOCC1.
What is the InChIKey of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
The InChIKey is ISNFTACXVBSUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c1-14-15(7-9-20(33)32-10-12-35-13-11-32)16-6-8-19-23(21(16)24(34)28-14)31(2)25(29-19)30-22-17(26)4-3-5-18(22)27/h3-6,8H,7,9-13H2,1-2H3,(H,28,34)(H,29,30).
What are the key properties of 2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one?
2-(2,6-dichloroanilino)-1,7-dimethyl-6-(3-morpholin-4-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one has a molecular weight of 514.41 g/mol, XLogP of 4.57, 5 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-yl-3-oxopropyl)-8H-imidazo[4,5-h]isoquinolin-9-one is sourced from PubChem (CID 11730954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).