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

C21H27N — CID 143013203

IUPAC(6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane
SMILESCC.Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C19H21N.C2H6/c1-14-8-10-15(11-9-14)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18;1-2/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3;1-2H3/t18-,19+;/m0./s1
InChIKeyNQGOSQROTWJRRA-GRTNUQQKSA-N
MW293.45 g/mol
LogP5.30
Rot. Bonds1

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

(6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane (PubChem CID 143013203) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is (6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane.

Molecular Properties

Compound Name(6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane
PubChem CID143013203
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name(6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane
SMILESCC.Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
InChIInChI=1S/C19H21N.C2H6/c1-14-8-10-15(11-9-14)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18;1-2/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3;1-2H3/t18-,19+;/m0./s1
InChIKeyNQGOSQROTWJRRA-GRTNUQQKSA-N
XLogP5.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Related Compounds

Dizocilpine
CID 180081
1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 440630
Pyrrolo(2,1-a)isoquinoline, 1,2,3,5,6,10b-hexahydro-6-(4-(methyl-11c-thio)phenyl)-, (6S,10bR)-
CID 449842
10,11-Dihydro-5-methyl-5H-dibenzo(a,d)cyclohepten-5,10-imine
CID 1207
Pyrrolo(2,1-a)isoquinoline, 1,2,3,5,6,10b-hexahydro-6-(4-(methylthio)phenyl)-, (6R,10bS)-
CID 6336338
1H-Indeno(1,2-b)pyridine, 2,3,4,4a,5,9b-hexahydro-1-methyl-5-phenyl-, (-)-
CID 3065151
5H-Dibenzo(a,d)cyclohepten-5,10-imine, 10,11-dihydro-, (+-)-
CID 3039371
1H-Indeno(1,2-b)pyridine, 2,3,4,4a,5,9b-hexahydro-1-methyl-5-phenyl-, (+)-
CID 3065150
9,11,12,13,13a,14-Hexahydrophenanthro[9,10-f]indolizine
CID 265522
2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
CID 3057770
Mcn 4612
CID 135949
6-(4-Methylsulfanyl-phenyl)-1,2,3,5,6,10b-hexahydro-pyrrolo[2,1-a]isoquinoline
CID 146920

Frequently Asked Questions

What is the IUPAC name of (6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane?
The IUPAC name of (6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane (CID 143013203) is (6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane.
What is the SMILES notation for (6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane?
The canonical SMILES for (6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane is CC.Cc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1.
What is the InChIKey of (6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane?
The InChIKey is NQGOSQROTWJRRA-GRTNUQQKSA-N. The full InChI is InChI=1S/C19H21N.C2H6/c1-14-8-10-15(11-9-14)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18;1-2/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3;1-2H3/t18-,19+;/m0./s1.
What are the key properties of (6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane?
(6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane has a molecular weight of 293.45 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bR)-6-(4-methylphenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline;ethane is sourced from PubChem (CID 143013203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).