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

C24H23N3O3 — CID 11618272

IUPAC4-[(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
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1
InChIInChI=1S/C24H23N3O3/c1-30-18-10-6-16(7-11-18)14-27-23(28)20-19-3-2-12-26(19)22(21(20)24(27)29)17-8-4-15(13-25)5-9-17/h4-11,19-22H,2-3,12,14H2,1H3/t19-,20-,21-,22-/m0/s1
InChIKeyJAHZUZDFJHFGMP-CMOCDZPBSA-N
MW401.47 g/mol
LogP2.89
Rot. Bonds4

About 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

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 (PubChem CID 11618272) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID11618272
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name4-[(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
SMILESCOc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1
InChIInChI=1S/C24H23N3O3/c1-30-18-10-6-16(7-11-18)14-27-23(28)20-19-3-2-12-26(19)22(21(20)24(27)29)17-8-4-15(13-25)5-9-17/h4-11,19-22H,2-3,12,14H2,1H3/t19-,20-,21-,22-/m0/s1
InChIKeyJAHZUZDFJHFGMP-CMOCDZPBSA-N
XLogP2.89
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccc(C#N)cc2)N2CCC[C@@H]32)cc1.
What is the InChIKey of 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?
The InChIKey is JAHZUZDFJHFGMP-CMOCDZPBSA-N. The full InChI is InChI=1S/C24H23N3O3/c1-30-18-10-6-16(7-11-18)14-27-23(28)20-19-3-2-12-26(19)22(21(20)24(27)29)17-8-4-15(13-25)5-9-17/h4-11,19-22H,2-3,12,14H2,1H3/t19-,20-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 401.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11618272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).