4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

C30H27N3O3 — CID 18705060

IUPAC4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(c4ccccc4)C3C3CCCN32)cc1
InChIInChI=1S/C30H27N3O3/c31-16-19-8-11-22(12-9-19)29-27-26(23-7-4-14-32(23)29)28(21-5-2-1-3-6-21)33(30(27)34)17-20-10-13-24-25(15-20)36-18-35-24/h1-3,5-6,8-13,15,23,26-29H,4,7,14,17-18H2
InChIKeyKLTZBVFKJQDDSB-UHFFFAOYSA-N
MW477.56 g/mol
LogP4.82
Rot. Bonds4

About 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile

4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (PubChem CID 18705060) has the molecular formula C30H27N3O3 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
PubChem CID18705060
Molecular FormulaC30H27N3O3
Molecular Weight477.56 g/mol
Exact Mass477.21
IUPAC Name4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(c4ccccc4)C3C3CCCN32)cc1
InChIInChI=1S/C30H27N3O3/c31-16-19-8-11-22(12-9-19)29-27-26(23-7-4-14-32(23)29)28(21-5-2-1-3-6-21)33(30(27)34)17-20-10-13-24-25(15-20)36-18-35-24/h1-3,5-6,8-13,15,23,26-29H,4,7,14,17-18H2
InChIKeyKLTZBVFKJQDDSB-UHFFFAOYSA-N
XLogP4.82
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile with MolForge

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Related Compounds

(1R,3AS,4R,8AS,8BR)-4-(2-Benzo[1,3]dioxol-5-YL-1-cyclopropyl-3-oxo-decahydro-pyrrolo[3,4-A]pyrrolizin-4-YL)-benzamidine
CID 5326920
(1R,3AS,4R,8AS,8BR)-4-(2-Benzo[1,3]dioxol-5-ylmethyl-1-ethyl-3-oxo-decahydro-pyrrolo[3,4-A]pyrrolizin-4-YL)-benzamidine
CID 5326921
Bicyclic core, rac-13e
CID 51049422
4-[(3aS,4R,8aS,8bS)-2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
CID 5494448
Bicyclic core, rac-8
CID 51049414
Bicyclic core, rac-13a
CID 51049416
Bicyclic core, rac-9
CID 51049424
Bicyclic core, rac-16
CID 91896254
4-[(3aS,4R,8aS,8bR)-2-[(4-methoxyphenyl)methyl]-1,3-dioxo-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile
CID 11618272
2-[(2H-1,3-Benzodioxol-5-YL)methyl]-5-[(2,4-dimethylphenyl)methyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905986
2-[(2H-1,3-Benzodioxol-5-YL)methyl]-5-[(4-ethylphenyl)methyl]-octahydropyrrolo[3,4-C]pyrrole-1,3-dione
CID 91905987
(3aR,6aS)-2-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylbenzyl)tetrahydropyrrolo[3,4-c]pyrrole-1,3(2H,3aH)-dione
CID 91905990

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile (CID 18705060) is 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is N#Cc1ccc(C2C3C(=O)N(Cc4ccc5c(c4)OCO5)C(c4ccccc4)C3C3CCCN32)cc1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
The InChIKey is KLTZBVFKJQDDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3O3/c31-16-19-8-11-22(12-9-19)29-27-26(23-7-4-14-32(23)29)28(21-5-2-1-3-6-21)33(30(27)34)17-20-10-13-24-25(15-20)36-18-35-24/h1-3,5-6,8-13,15,23,26-29H,4,7,14,17-18H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile?
4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile has a molecular weight of 477.56 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1-phenyl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzonitrile is sourced from PubChem (CID 18705060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).