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

C30H33N3O3 — CID 57159112

IUPAC4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESCC(C)C1C2C(C(=O)N1C(Cc1ccccc1)C1=COCO1)C(c1ccc(C#N)cc1)N1CCCC21
InChIInChI=1S/C30H33N3O3/c1-19(2)28-26-23-9-6-14-32(23)29(22-12-10-21(16-31)11-13-22)27(26)30(34)33(28)24(25-17-35-18-36-25)15-20-7-4-3-5-8-20/h3-5,7-8,10-13,17,19,23-24,26-29H,6,9,14-15,18H2,1-2H3
InChIKeyARRPQZUPBIUHGY-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.63
Rot. Bonds6

About 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-propan-2-yl-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]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 57159112) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-propan-2-yl-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]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID57159112
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESCC(C)C1C2C(C(=O)N1C(Cc1ccccc1)C1=COCO1)C(c1ccc(C#N)cc1)N1CCCC21
InChIInChI=1S/C30H33N3O3/c1-19(2)28-26-23-9-6-14-32(23)29(22-12-10-21(16-31)11-13-22)27(26)30(34)33(28)24(25-17-35-18-36-25)15-20-7-4-3-5-8-20/h3-5,7-8,10-13,17,19,23-24,26-29H,6,9,14-15,18H2,1-2H3
InChIKeyARRPQZUPBIUHGY-UHFFFAOYSA-N
XLogP4.63
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-propan-2-yl-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]-3-oxo-1-propan-2-yl-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]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 57159112) is 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-propan-2-yl-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]-3-oxo-1-propan-2-yl-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]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is CC(C)C1C2C(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]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is ARRPQZUPBIUHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-19(2)28-26-23-9-6-14-32(23)29(22-12-10-21(16-31)11-13-22)27(26)30(34)33(28)24(25-17-35-18-36-25)15-20-7-4-3-5-8-20/h3-5,7-8,10-13,17,19,23-24,26-29H,6,9,14-15,18H2,1-2H3.
What are the key properties of 4-[2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-3-oxo-1-propan-2-yl-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]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 483.61 g/mol, XLogP of 4.63, 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]-3-oxo-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 57159112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).