1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide

C20H17BrN2O4S — CID 142028906

IUPAC1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide
SMILESCOc1cc2c(cc1OC)-c1c(Br)nc(Sc3ccccc3)n1CC2.O=C=O
InChIInChI=1S/C19H17BrN2O2S.CO2/c1-23-15-10-12-8-9-22-17(14(12)11-16(15)24-2)18(20)21-19(22)25-13-6-4-3-5-7-13;2-1-3/h3-7,10-11H,8-9H2,1-2H3;
InChIKeyXJOCONSQSXZEEI-UHFFFAOYSA-N
MW461.34 g/mol
LogP4.45
Rot. Bonds4

About 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide

1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide (PubChem CID 142028906) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide.

Molecular Properties

Compound Name1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide
PubChem CID142028906
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC Name1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide
SMILESCOc1cc2c(cc1OC)-c1c(Br)nc(Sc3ccccc3)n1CC2.O=C=O
InChIInChI=1S/C19H17BrN2O2S.CO2/c1-23-15-10-12-8-9-22-17(14(12)11-16(15)24-2)18(20)21-19(22)25-13-6-4-3-5-7-13;2-1-3/h3-7,10-11H,8-9H2,1-2H3;
InChIKeyXJOCONSQSXZEEI-UHFFFAOYSA-N
XLogP4.45
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

8,9-dimethoxy-3-phenyl-1-propyl-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 139593043
8,9-dimethoxy-1-phenyl-3-(2-phenylethyl)-5,6-dihydropyrrolo[2,1-a]isoquinoline
CID 23254647
ethyl 8,9-dimethoxy-1-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxylate
CID 66925895
3-(benzenesulfonyl)-1-bromo-8,9-dimethyl-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 20579104
2-(2-bromo-4,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-8,9-dimethoxy-N-phenyl-5,6-dihydropyrrolo[2,1-a]isoquinoline-3-carboxamide
CID 139251138
8,9-dimethoxy-3-phenyl-1-pyridin-3-yl-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 70810136
1-(3,4-dimethoxyphenyl)-2-hydroxy-9,10-dimethoxy-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one
CID 110273739
6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
CID 39377695
8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carboxylic acid
CID 57077858
2,3,8-trimethoxy-5,6-dihydroindolo[2,1-a]isoquinoline
CID 45483590
2-(4-bromoanilino)-9,10-dimethoxy-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 2044491
9,10-dimethoxy-2-(2-pyridin-2-yloxyethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one
CID 162642975

Frequently Asked Questions

What is the IUPAC name of 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide?
The IUPAC name of 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide (CID 142028906) is 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide.
What is the SMILES notation for 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide?
The canonical SMILES for 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide is COc1cc2c(cc1OC)-c1c(Br)nc(Sc3ccccc3)n1CC2.O=C=O.
What is the InChIKey of 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide?
The InChIKey is XJOCONSQSXZEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O2S.CO2/c1-23-15-10-12-8-9-22-17(14(12)11-16(15)24-2)18(20)21-19(22)25-13-6-4-3-5-7-13;2-1-3/h3-7,10-11H,8-9H2,1-2H3;.
What are the key properties of 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide?
1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide has a molecular weight of 461.34 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-8,9-dimethoxy-3-phenylsulfanyl-5,6-dihydroimidazo[5,1-a]isoquinoline;carbon dioxide is sourced from PubChem (CID 142028906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).