methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate

C25H26N2O4 — CID 24981449

IUPACmethyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C25H26N2O4/c1-26-22(28)19-20(23(26)29)25(24(30)31-2)14-6-7-15-27(25)21(19)18-12-10-17(11-13-18)16-8-4-3-5-9-16/h3-5,8-13,19-21H,6-7,14-15H2,1-2H3/t19-,20-,21-,25+/m1/s1
InChIKeyGESLWQFEDKALNV-YCFYUYSTSA-N
MW418.49 g/mol
LogP3.04
Rot. Bonds3

About methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate

methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (PubChem CID 24981449) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
PubChem CID24981449
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namemethyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C25H26N2O4/c1-26-22(28)19-20(23(26)29)25(24(30)31-2)14-6-7-15-27(25)21(19)18-12-10-17(11-13-18)16-8-4-3-5-9-16/h3-5,8-13,19-21H,6-7,14-15H2,1-2H3/t19-,20-,21-,25+/m1/s1
InChIKeyGESLWQFEDKALNV-YCFYUYSTSA-N
XLogP3.04
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-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 (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The IUPAC name of methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (CID 24981449) is methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate.
What is the SMILES notation for methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The canonical SMILES for methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The InChIKey is GESLWQFEDKALNV-YCFYUYSTSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-26-22(28)19-20(23(26)29)25(24(30)31-2)14-6-7-15-27(25)21(19)18-12-10-17(11-13-18)16-8-4-3-5-9-16/h3-5,8-13,19-21H,6-7,14-15H2,1-2H3/t19-,20-,21-,25+/m1/s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-2-methyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is sourced from PubChem (CID 24981449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).