3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile

C26H31N3O2 — CID 67543252

IUPAC3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIInChI=1S/C26H31N3O2/c27-18-20-4-1-5-21(16-20)25-19-29-10-2-6-26(29)24-17-22(7-8-23(24)25)31-13-3-9-28-11-14-30-15-12-28/h1,4-5,7-8,16-17,25-26H,2-3,6,9-15,19H2/t25-,26+/m0/s1
InChIKeyMHCDWUGAEAYRHB-IZZNHLLZSA-N
MW417.55 g/mol
LogP3.94
Rot. Bonds6

About 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile

3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile (PubChem CID 67543252) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
PubChem CID67543252
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1
InChIInChI=1S/C26H31N3O2/c27-18-20-4-1-5-21(16-20)25-19-29-10-2-6-26(29)24-17-22(7-8-23(24)25)31-13-3-9-28-11-14-30-15-12-28/h1,4-5,7-8,16-17,25-26H,2-3,6,9-15,19H2/t25-,26+/m0/s1
InChIKeyMHCDWUGAEAYRHB-IZZNHLLZSA-N
XLogP3.94
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile (CID 67543252) is 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile is N#Cc1cccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCOCC4)ccc32)c1.
What is the InChIKey of 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?
The InChIKey is MHCDWUGAEAYRHB-IZZNHLLZSA-N. The full InChI is InChI=1S/C26H31N3O2/c27-18-20-4-1-5-21(16-20)25-19-29-10-2-6-26(29)24-17-22(7-8-23(24)25)31-13-3-9-28-11-14-30-15-12-28/h1,4-5,7-8,16-17,25-26H,2-3,6,9-15,19H2/t25-,26+/m0/s1.
What are the key properties of 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?
3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile has a molecular weight of 417.55 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6S,10bR)-9-(3-morpholin-4-ylpropoxy)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 67543252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).