4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

C29H31N3O3 — CID 57284779

IUPAC4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESCCC1C2C(C(=O)N1C(Cc1ccccc1)C1=COCO1)C(c1ccc(C#N)cc1)N1CCCC21
InChIInChI=1S/C29H31N3O3/c1-2-22-26-23-9-6-14-31(23)28(21-12-10-20(16-30)11-13-21)27(26)29(33)32(22)24(25-17-34-18-35-25)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,17,22-24,26-28H,2,6,9,14-15,18H2,1H3
InChIKeyAQVJLTMHYIMRQB-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.39
Rot. Bonds6

About 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 57284779) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID57284779
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESCCC1C2C(C(=O)N1C(Cc1ccccc1)C1=COCO1)C(c1ccc(C#N)cc1)N1CCCC21
InChIInChI=1S/C29H31N3O3/c1-2-22-26-23-9-6-14-31(23)28(21-12-10-20(16-30)11-13-21)27(26)29(33)32(22)24(25-17-34-18-35-25)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,17,22-24,26-28H,2,6,9,14-15,18H2,1H3
InChIKeyAQVJLTMHYIMRQB-UHFFFAOYSA-N
XLogP4.39
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The IUPAC name of 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 57284779) is 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is CCC1C2C(C(=O)N1C(Cc1ccccc1)C1=COCO1)C(c1ccc(C#N)cc1)N1CCCC21.
What is the InChIKey of 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is AQVJLTMHYIMRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-2-22-26-23-9-6-14-31(23)28(21-12-10-20(16-30)11-13-21)27(26)29(33)32(22)24(25-17-34-18-35-25)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,17,22-24,26-28H,2,6,9,14-15,18H2,1H3.
What are the key properties of 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 469.59 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-ethyl-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 57284779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).