(6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

C19H21NOS — CID 14748729

IUPAC(6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILESCS(=O)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C19H21NOS/c1-22(21)15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+,22?/m0/s1
InChIKeyZZEZIZXQPFAXHQ-ZKTCVHQMSA-N
MW311.45 g/mol
LogP3.71
Rot. Bonds2

About (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

(6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (PubChem CID 14748729) has the molecular formula C19H21NOS and a molecular weight of 311.45 g/mol. Its IUPAC name is (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name(6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
PubChem CID14748729
Molecular FormulaC19H21NOS
Molecular Weight311.45 g/mol
Exact Mass311.13
IUPAC Name(6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILESCS(=O)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C19H21NOS/c1-22(21)15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+,22?/m0/s1
InChIKeyZZEZIZXQPFAXHQ-ZKTCVHQMSA-N
XLogP3.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline with MolForge

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Related Compounds

(6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane
CID 143013203
4-[(6R,10bS)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]aniline
CID 10061366
(6R,10bS)-6-(4-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 10616234
(10bR)-6-(4-bromophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 70303752
(6S,10bS)-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;hydrobromide
CID 54587671
ethane;methanamine;(6S)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 142844228
(7R,11bR)-2-methyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457893
10-methyl-6-(4-methylsulfanylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 14748731
(7S,11bR)-7-(4-methylphenyl)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline;dihydrochloride
CID 70407383
7-phenyl-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinoline
CID 13457898
7-iodo-2,3,5,6,7,11b-hexahydro-1H-pyrrolo[2,1-a][2]benzazepine
CID 70205982
4-[(7S,11bR)-2,3,4,6,7,11b-hexahydro-1H-pyrazino[2,1-a]isoquinolin-7-yl]-N-methylaniline;dihydrochloride
CID 70408466

Frequently Asked Questions

What is the IUPAC name of (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (CID 14748729) is (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is CS(=O)c1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1.
What is the InChIKey of (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The InChIKey is ZZEZIZXQPFAXHQ-ZKTCVHQMSA-N. The full InChI is InChI=1S/C19H21NOS/c1-22(21)15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+,22?/m0/s1.
What are the key properties of (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
(6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 311.45 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bR)-6-(4-methylsulfinylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 14748729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).