(6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

C28H34N2O — CID 67542707

IUPAC(6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILESCOc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(C#CCCN4CCCCC4)ccc32)cc1
InChIInChI=1S/C28H34N2O/c1-31-24-13-11-23(12-14-24)27-21-30-19-7-9-28(30)26-20-22(10-15-25(26)27)8-3-6-18-29-16-4-2-5-17-29/h10-15,20,27-28H,2,4-7,9,16-19,21H2,1H3/t27-,28+/m0/s1
InChIKeyNSJYEZSGGOTGLE-WUFINQPMSA-N
MW414.59 g/mol
LogP5.21
Rot. Bonds4

About (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline

(6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (PubChem CID 67542707) has the molecular formula C28H34N2O and a molecular weight of 414.59 g/mol. Its IUPAC name is (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.

Molecular Properties

Compound Name(6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
PubChem CID67542707
Molecular FormulaC28H34N2O
Molecular Weight414.59 g/mol
Exact Mass414.27
IUPAC Name(6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
SMILESCOc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(C#CCCN4CCCCC4)ccc32)cc1
InChIInChI=1S/C28H34N2O/c1-31-24-13-11-23(12-14-24)27-21-30-19-7-9-28(30)26-20-22(10-15-25(26)27)8-3-6-18-29-16-4-2-5-17-29/h10-15,20,27-28H,2,4-7,9,16-19,21H2,1H3/t27-,28+/m0/s1
InChIKeyNSJYEZSGGOTGLE-WUFINQPMSA-N
XLogP5.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The IUPAC name of (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline (CID 67542707) is (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline.
What is the SMILES notation for (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The canonical SMILES for (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is COc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(C#CCCN4CCCCC4)ccc32)cc1.
What is the InChIKey of (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
The InChIKey is NSJYEZSGGOTGLE-WUFINQPMSA-N. The full InChI is InChI=1S/C28H34N2O/c1-31-24-13-11-23(12-14-24)27-21-30-19-7-9-28(30)26-20-22(10-15-25(26)27)8-3-6-18-29-16-4-2-5-17-29/h10-15,20,27-28H,2,4-7,9,16-19,21H2,1H3/t27-,28+/m0/s1.
What are the key properties of (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline?
(6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline has a molecular weight of 414.59 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,10bR)-6-(4-methoxyphenyl)-9-(4-piperidin-1-ylbut-1-ynyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline is sourced from PubChem (CID 67542707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).