methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate

C26H26N2O4 — CID 132539309

IUPACmethyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@@]12CCCCN1[C@H](/C=C/c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C26H26N2O4/c1-32-25(31)26-16-8-9-17-27(26)20(15-14-18-10-4-2-5-11-18)21-22(26)24(30)28(23(21)29)19-12-6-3-7-13-19/h2-7,10-15,20-22H,8-9,16-17H2,1H3/b15-14+/t20-,21-,22+,26+/m1/s1
InChIKeyHRKLZFXXQHSQMV-DVLJAZRFSA-N
MW430.50 g/mol
LogP3.29
Rot. Bonds4

About methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate

methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (PubChem CID 132539309) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
PubChem CID132539309
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Namemethyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@@]12CCCCN1[C@H](/C=C/c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C26H26N2O4/c1-32-25(31)26-16-8-9-17-27(26)20(15-14-18-10-4-2-5-11-18)21-22(26)24(30)28(23(21)29)19-12-6-3-7-13-19/h2-7,10-15,20-22H,8-9,16-17H2,1H3/b15-14+/t20-,21-,22+,26+/m1/s1
InChIKeyHRKLZFXXQHSQMV-DVLJAZRFSA-N
XLogP3.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The IUPAC name of methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (CID 132539309) is methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate.
What is the SMILES notation for methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The canonical SMILES for methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is COC(=O)[C@@]12CCCCN1[C@H](/C=C/c1ccccc1)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The InChIKey is HRKLZFXXQHSQMV-DVLJAZRFSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-32-25(31)26-16-8-9-17-27(26)20(15-14-18-10-4-2-5-11-18)21-22(26)24(30)28(23(21)29)19-12-6-3-7-13-19/h2-7,10-15,20-22H,8-9,16-17H2,1H3/b15-14+/t20-,21-,22+,26+/m1/s1.
What are the key properties of methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,9aS,9bR)-1,3-dioxo-2-phenyl-4-[(E)-2-phenylethenyl]-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is sourced from PubChem (CID 132539309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).