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

C18H19BrClN — CID 54584724

IUPAC(6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.Clc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIInChI=1S/C18H18ClN.BrH/c19-14-6-3-5-13(11-14)17-12-20-10-4-9-18(20)16-8-2-1-7-15(16)17;/h1-3,5-8,11,17-18H,4,9-10,12H2;1H/t17-,18-;/m0./s1
InChIKeyIBQKWGNNXPLUGL-APTPAJQOSA-N
MW364.71 g/mol
LogP5.20
Rot. Bonds1

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

(6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (PubChem CID 54584724) has the molecular formula C18H19BrClN and a molecular weight of 364.71 g/mol. Its IUPAC name is (6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.

Molecular Properties

Compound Name(6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
PubChem CID54584724
Molecular FormulaC18H19BrClN
Molecular Weight364.71 g/mol
Exact Mass363.04
IUPAC Name(6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.Clc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIInChI=1S/C18H18ClN.BrH/c19-14-6-3-5-13(11-14)17-12-20-10-4-9-18(20)16-8-2-1-7-15(16)17;/h1-3,5-8,11,17-18H,4,9-10,12H2;1H/t17-,18-;/m0./s1
InChIKeyIBQKWGNNXPLUGL-APTPAJQOSA-N
XLogP5.20
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.71
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The IUPAC name of (6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (CID 54584724) is (6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.
What is the SMILES notation for (6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The canonical SMILES for (6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is Br.Clc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1.
What is the InChIKey of (6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The InChIKey is IBQKWGNNXPLUGL-APTPAJQOSA-N. The full InChI is InChI=1S/C18H18ClN.BrH/c19-14-6-3-5-13(11-14)17-12-20-10-4-9-18(20)16-8-2-1-7-15(16)17;/h1-3,5-8,11,17-18H,4,9-10,12H2;1H/t17-,18-;/m0./s1.
What are the key properties of (6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
(6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide has a molecular weight of 364.71 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bS)-6-(3-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is sourced from PubChem (CID 54584724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).