3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile

C26H29N3O2 — CID 87439145

IUPAC3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(C2=c3ccc(OCCCN4CCOCC4)cc3=C3CCCN3C2)c1
InChIInChI=1S/C26H29N3O2/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/h1,4-5,7-8,16-17H,2-3,6,9-15,19H2
InChIKeyLLPBDLHISDAQHC-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.08
Rot. Bonds6

About 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile

3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile (PubChem CID 87439145) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
PubChem CID87439145
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile
SMILESN#Cc1cccc(C2=c3ccc(OCCCN4CCOCC4)cc3=C3CCCN3C2)c1
InChIInChI=1S/C26H29N3O2/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/h1,4-5,7-8,16-17H,2-3,6,9-15,19H2
InChIKeyLLPBDLHISDAQHC-UHFFFAOYSA-N
XLogP2.08
TPSA48.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?
The IUPAC name of 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile (CID 87439145) is 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile.
What is the SMILES notation for 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?
The canonical SMILES for 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile is N#Cc1cccc(C2=c3ccc(OCCCN4CCOCC4)cc3=C3CCCN3C2)c1.
What is the InChIKey of 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?
The InChIKey is LLPBDLHISDAQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/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/h1,4-5,7-8,16-17H,2-3,6,9-15,19H2.
What are the key properties of 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile?
3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile has a molecular weight of 415.54 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(3-morpholin-4-ylpropoxy)-1,2,3,5-tetrahydropyrrolo[2,1-a]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 87439145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).