3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine

C26H38F2N2O2 — CID 168996043

IUPAC3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine
SMILESC=C1CN2CC(=C(F)F)CC2(COC(C)CC2C(=C)CC3(COC(C)C)CC(=C)CN23)C1
InChIInChI=1S/C26H38F2N2O2/c1-17(2)31-16-26-9-19(4)13-30(26)23(20(5)10-26)7-21(6)32-15-25-8-18(3)12-29(25)14-22(11-25)24(27)28/h17,21,23H,3-5,7-16H2,1-2,6H3
InChIKeyVPYVSSXWNCNEBP-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.09
Rot. Bonds8

About 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine

3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine (PubChem CID 168996043) has the molecular formula C26H38F2N2O2 and a molecular weight of 448.60 g/mol. Its IUPAC name is 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine.

Molecular Properties

Compound Name3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine
PubChem CID168996043
Molecular FormulaC26H38F2N2O2
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine
SMILESC=C1CN2CC(=C(F)F)CC2(COC(C)CC2C(=C)CC3(COC(C)C)CC(=C)CN23)C1
InChIInChI=1S/C26H38F2N2O2/c1-17(2)31-16-26-9-19(4)13-30(26)23(20(5)10-26)7-21(6)32-15-25-8-18(3)12-29(25)14-22(11-25)24(27)28/h17,21,23H,3-5,7-16H2,1-2,6H3
InChIKeyVPYVSSXWNCNEBP-UHFFFAOYSA-N
XLogP5.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine?
The IUPAC name of 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine (CID 168996043) is 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine.
What is the SMILES notation for 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine?
The canonical SMILES for 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine is C=C1CN2CC(=C(F)F)CC2(COC(C)CC2C(=C)CC3(COC(C)C)CC(=C)CN23)C1.
What is the InChIKey of 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine?
The InChIKey is VPYVSSXWNCNEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F2N2O2/c1-17(2)31-16-26-9-19(4)13-30(26)23(20(5)10-26)7-21(6)32-15-25-8-18(3)12-29(25)14-22(11-25)24(27)28/h17,21,23H,3-5,7-16H2,1-2,6H3.
What are the key properties of 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine?
3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine has a molecular weight of 448.60 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(difluoromethylidene)-6-methylidene-1,3,5,7-tetrahydropyrrolizin-8-yl]methoxy]propyl]-2,6-dimethylidene-8-(propan-2-yloxymethyl)-1,3,5,7-tetrahydropyrrolizine is sourced from PubChem (CID 168996043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).