5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide

C19H30BrNO2 — CID 3044674

IUPAC5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide
SMILESBr.CCC(C)CN1CCc2c3c(c(OC)c(OC)c2C1)CCC3
InChIInChI=1S/C19H29NO2.BrH/c1-5-13(2)11-20-10-9-15-14-7-6-8-16(14)18(21-3)19(22-4)17(15)12-20;/h13H,5-12H2,1-4H3;1H
InChIKeyXNYYMJHUCYHHSS-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.17
Rot. Bonds5

About 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide

5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide (PubChem CID 3044674) has the molecular formula C19H30BrNO2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide.

Molecular Properties

Compound Name5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide
PubChem CID3044674
Molecular FormulaC19H30BrNO2
Molecular Weight384.36 g/mol
Exact Mass383.15
IUPAC Name5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide
SMILESBr.CCC(C)CN1CCc2c3c(c(OC)c(OC)c2C1)CCC3
InChIInChI=1S/C19H29NO2.BrH/c1-5-13(2)11-20-10-9-15-14-7-6-8-16(14)18(21-3)19(22-4)17(15)12-20;/h13H,5-12H2,1-4H3;1H
InChIKeyXNYYMJHUCYHHSS-UHFFFAOYSA-N
XLogP4.17
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide?
The IUPAC name of 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide (CID 3044674) is 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide.
What is the SMILES notation for 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide?
The canonical SMILES for 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide is Br.CCC(C)CN1CCc2c3c(c(OC)c(OC)c2C1)CCC3.
What is the InChIKey of 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide?
The InChIKey is XNYYMJHUCYHHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2.BrH/c1-5-13(2)11-20-10-9-15-14-7-6-8-16(14)18(21-3)19(22-4)17(15)12-20;/h13H,5-12H2,1-4H3;1H.
What are the key properties of 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide?
5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide has a molecular weight of 384.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3-(2-methylbutyl)-1,2,4,7,8,9-hexahydrocyclopenta[f]isoquinoline;hydrobromide is sourced from PubChem (CID 3044674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).