(3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione

C19H22N2O2 — CID 134846110

IUPAC(3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCCN1[C@@H]2/C=C/c1ccccc1
InChIInChI=1S/C19H22N2O2/c1-20-18(22)16-14-9-5-6-12-21(14)15(17(16)19(20)23)11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11,14-17H,5-6,9,12H2,1H3/b11-10+/t14-,15-,16-,17+/m1/s1
InChIKeyCMQDYBKISUGRKA-MJGYBZEVSA-N
MW310.40 g/mol
LogP2.17
Rot. Bonds2

About (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione

(3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione (PubChem CID 134846110) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
PubChem CID134846110
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name(3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
SMILESCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCCN1[C@@H]2/C=C/c1ccccc1
InChIInChI=1S/C19H22N2O2/c1-20-18(22)16-14-9-5-6-12-21(14)15(17(16)19(20)23)11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11,14-17H,5-6,9,12H2,1H3/b11-10+/t14-,15-,16-,17+/m1/s1
InChIKeyCMQDYBKISUGRKA-MJGYBZEVSA-N
XLogP2.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione with MolForge

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Related Compounds

2-methyl-4-[2-(6-methyl-2-pyridinyl)ethenyl]-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 67453116
(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
4-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-2-methyl-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 53492367
2-methyl-4-[(E)-2-(5-thiophen-3-yl-2-pyridinyl)ethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 53492567
(1R,3R,3aR,6aS)-5-methyl-1-[(E)-2-phenylethenyl]-3-pyridin-2-yl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 102263399
(3R,5S)-1-methyl-5-[(E)-2-phenylethenyl]-3-(piperidin-1-ylmethyl)pyrrolidin-2-one
CID 86613732
(1R,2S,7R,8R)-10-(4-chlorophenyl)-7-[(E)-2-phenylethenyl]-4-thia-6,10-diazatricyclo[6.3.0.02,6]undecane-9,11-dione
CID 99023391
1-hydroxy-2-(2-phenylethenyl)-2,3,3a,4,5,6,7,7a-octahydroindole
CID 70581540
(4S,4aS,5S,8aS)-3,5,8-trimethyl-4-[(E)-2-phenylethenyl]-1,4,4a,5,6,8a-hexahydropyrimido[4,5-d]pyrimidine-2,7-dione
CID 11872621
(3aR,4S,8aR,8bS)-4-(4-fluorophenyl)-2-methyl-4,6,7,8,8a,8b-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizine-1,3-dione
CID 11898238
(E)-1-[2-(4-methylcyclohexyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 110184789
(2R,3S)-3-phenyl-2-[(E)-2-phenylethenyl]-1-propylpyrrolidine
CID 67894847

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The IUPAC name of (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione (CID 134846110) is (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione.
What is the SMILES notation for (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The canonical SMILES for (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione is CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1CCCCN1[C@@H]2/C=C/c1ccccc1.
What is the InChIKey of (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
The InChIKey is CMQDYBKISUGRKA-MJGYBZEVSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-20-18(22)16-14-9-5-6-12-21(14)15(17(16)19(20)23)11-10-13-7-3-2-4-8-13/h2-4,7-8,10-11,14-17H,5-6,9,12H2,1H3/b11-10+/t14-,15-,16-,17+/m1/s1.
What are the key properties of (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione?
(3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione has a molecular weight of 310.40 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9aR,9bS)-2-methyl-4-[(E)-2-phenylethenyl]-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione is sourced from PubChem (CID 134846110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).