(3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione

C25H27N3O3 — CID 71261574

IUPAC(3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCOc1ccccc1-c1ccc(/C=C/[C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@@H]3CCCCN23)nc1
InChIInChI=1S/C25H27N3O3/c1-27-24(29)22-19-8-5-6-14-28(19)20(23(22)25(27)30)13-12-17-11-10-16(15-26-17)18-7-3-4-9-21(18)31-2/h3-4,7,9-13,15,19-20,22-23H,5-6,8,14H2,1-2H3/b13-12+/t19-,20-,22-,23+/m0/s1
InChIKeyHDJAGYGTYMAWDC-WJGCYPNPSA-N
MW417.51 g/mol
LogP3.24
Rot. Bonds4

About (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 71261574) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
PubChem CID71261574
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name(3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCOc1ccccc1-c1ccc(/C=C/[C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@@H]3CCCCN23)nc1
InChIInChI=1S/C25H27N3O3/c1-27-24(29)22-19-8-5-6-14-28(19)20(23(22)25(27)30)13-12-17-11-10-16(15-26-17)18-7-3-4-9-21(18)31-2/h3-4,7,9-13,15,19-20,22-23H,5-6,8,14H2,1-2H3/b13-12+/t19-,20-,22-,23+/m0/s1
InChIKeyHDJAGYGTYMAWDC-WJGCYPNPSA-N
XLogP3.24
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The IUPAC name of (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 71261574) is (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione.
What is the SMILES notation for (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The canonical SMILES for (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione is COc1ccccc1-c1ccc(/C=C/[C@H]2[C@H]3C(=O)N(C)C(=O)[C@H]3[C@@H]3CCCCN23)nc1.
What is the InChIKey of (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The InChIKey is HDJAGYGTYMAWDC-WJGCYPNPSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-27-24(29)22-19-8-5-6-14-28(19)20(23(22)25(27)30)13-12-17-11-10-16(15-26-17)18-7-3-4-9-21(18)31-2/h3-4,7,9-13,15,19-20,22-23H,5-6,8,14H2,1-2H3/b13-12+/t19-,20-,22-,23+/m0/s1.
What are the key properties of (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
(3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 417.51 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9aS,9bR)-4-[(E)-2-[5-(2-methoxyphenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 71261574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).