(6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide

C21H26BrNO3 — CID 54587677

IUPAC(6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.COc1cc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H25NO3.BrH/c1-23-19-11-14(12-20(24-2)21(19)25-3)17-13-22-10-6-9-18(22)16-8-5-4-7-15(16)17;/h4-5,7-8,11-12,17-18H,6,9-10,13H2,1-3H3;1H/t17-,18-;/m0./s1
InChIKeyRRHMJMAHEBGHTD-APTPAJQOSA-N
MW420.35 g/mol
LogP4.57
Rot. Bonds4

About (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide

(6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (PubChem CID 54587677) has the molecular formula C21H26BrNO3 and a molecular weight of 420.35 g/mol. Its IUPAC name is (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.

Molecular Properties

Compound Name(6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
PubChem CID54587677
Molecular FormulaC21H26BrNO3
Molecular Weight420.35 g/mol
Exact Mass419.11
IUPAC Name(6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.COc1cc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc(OC)c1OC
InChIInChI=1S/C21H25NO3.BrH/c1-23-19-11-14(12-20(24-2)21(19)25-3)17-13-22-10-6-9-18(22)16-8-5-4-7-15(16)17;/h4-5,7-8,11-12,17-18H,6,9-10,13H2,1-3H3;1H/t17-,18-;/m0./s1
InChIKeyRRHMJMAHEBGHTD-APTPAJQOSA-N
XLogP4.57
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.35
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The IUPAC name of (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (CID 54587677) is (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.
What is the SMILES notation for (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The canonical SMILES for (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is Br.COc1cc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc(OC)c1OC.
What is the InChIKey of (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The InChIKey is RRHMJMAHEBGHTD-APTPAJQOSA-N. The full InChI is InChI=1S/C21H25NO3.BrH/c1-23-19-11-14(12-20(24-2)21(19)25-3)17-13-22-10-6-9-18(22)16-8-5-4-7-15(16)17;/h4-5,7-8,11-12,17-18H,6,9-10,13H2,1-3H3;1H/t17-,18-;/m0./s1.
What are the key properties of (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
(6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide has a molecular weight of 420.35 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bS)-6-(3,4,5-trimethoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is sourced from PubChem (CID 54587677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).