4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine

C26H32N4O2 — CID 57431061

IUPAC4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESc1nc2ccc(C3CN4CCCC4c4cc(OCCCN5CCOCC5)ccc43)cc2[nH]1
InChIInChI=1S/C26H32N4O2/c1-3-26-22-16-20(32-12-2-8-29-10-13-31-14-11-29)5-6-21(22)23(17-30(26)9-1)19-4-7-24-25(15-19)28-18-27-24/h4-7,15-16,18,23,26H,1-3,8-14,17H2,(H,27,28)
InChIKeyZSQBKUAVPAERSW-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.95
Rot. Bonds6

About 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine

4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine (PubChem CID 57431061) has the molecular formula C26H32N4O2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine.

Molecular Properties

Compound Name4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
PubChem CID57431061
Molecular FormulaC26H32N4O2
Molecular Weight432.57 g/mol
Exact Mass432.25
IUPAC Name4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine
SMILESc1nc2ccc(C3CN4CCCC4c4cc(OCCCN5CCOCC5)ccc43)cc2[nH]1
InChIInChI=1S/C26H32N4O2/c1-3-26-22-16-20(32-12-2-8-29-10-13-31-14-11-29)5-6-21(22)23(17-30(26)9-1)19-4-7-24-25(15-19)28-18-27-24/h4-7,15-16,18,23,26H,1-3,8-14,17H2,(H,27,28)
InChIKeyZSQBKUAVPAERSW-UHFFFAOYSA-N
XLogP3.95
TPSA53.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
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 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The IUPAC name of 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine (CID 57431061) is 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine.
What is the SMILES notation for 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The canonical SMILES for 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is c1nc2ccc(C3CN4CCCC4c4cc(OCCCN5CCOCC5)ccc43)cc2[nH]1.
What is the InChIKey of 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
The InChIKey is ZSQBKUAVPAERSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-3-26-22-16-20(32-12-2-8-29-10-13-31-14-11-29)5-6-21(22)23(17-30(26)9-1)19-4-7-24-25(15-19)28-18-27-24/h4-7,15-16,18,23,26H,1-3,8-14,17H2,(H,27,28).
What are the key properties of 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine?
4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine has a molecular weight of 432.57 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[6-(3H-benzimidazol-5-yl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinolin-9-yl]oxy]propyl]morpholine is sourced from PubChem (CID 57431061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).