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

C19H22BrNO — CID 54580781

IUPAC(6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.COc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIInChI=1S/C19H21NO.BrH/c1-21-15-7-4-6-14(12-15)18-13-20-11-5-10-19(20)17-9-3-2-8-16(17)18;/h2-4,6-9,12,18-19H,5,10-11,13H2,1H3;1H/t18-,19-;/m0./s1
InChIKeyGXWYWWSQZZRBGK-HLRBRJAUSA-N
MW360.30 g/mol
LogP4.56
Rot. Bonds2

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

(6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (PubChem CID 54580781) has the molecular formula C19H22BrNO and a molecular weight of 360.30 g/mol. Its IUPAC name is (6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.

Molecular Properties

Compound Name(6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
PubChem CID54580781
Molecular FormulaC19H22BrNO
Molecular Weight360.30 g/mol
Exact Mass359.09
IUPAC Name(6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
SMILESBr.COc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIInChI=1S/C19H21NO.BrH/c1-21-15-7-4-6-14(12-15)18-13-20-11-5-10-19(20)17-9-3-2-8-16(17)18;/h2-4,6-9,12,18-19H,5,10-11,13H2,1H3;1H/t18-,19-;/m0./s1
InChIKeyGXWYWWSQZZRBGK-HLRBRJAUSA-N
XLogP4.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.30
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The IUPAC name of (6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide (CID 54580781) is (6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide.
What is the SMILES notation for (6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The canonical SMILES for (6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is Br.COc1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1.
What is the InChIKey of (6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
The InChIKey is GXWYWWSQZZRBGK-HLRBRJAUSA-N. The full InChI is InChI=1S/C19H21NO.BrH/c1-21-15-7-4-6-14(12-15)18-13-20-11-5-10-19(20)17-9-3-2-8-16(17)18;/h2-4,6-9,12,18-19H,5,10-11,13H2,1H3;1H/t18-,19-;/m0./s1.
What are the key properties of (6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide?
(6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide has a molecular weight of 360.30 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bS)-6-(3-methoxyphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide is sourced from PubChem (CID 54580781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).