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

C26H28N2O5 — CID 24981461

IUPACmethyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C26H28N2O5/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)14-4-5-15-28(26)22(20)18-8-6-16(7-9-18)17-10-12-19(32-2)13-11-17/h6-13,20-22H,4-5,14-15H2,1-3H3/t20-,21-,22-,26+/m1/s1
InChIKeyRSRRGCZHLBYBFX-BILGYAHESA-N
MW448.52 g/mol
LogP3.05
Rot. Bonds4

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

methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (PubChem CID 24981461) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
PubChem CID24981461
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCOC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12
InChIInChI=1S/C26H28N2O5/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)14-4-5-15-28(26)22(20)18-8-6-16(7-9-18)17-10-12-19(32-2)13-11-17/h6-13,20-22H,4-5,14-15H2,1-3H3/t20-,21-,22-,26+/m1/s1
InChIKeyRSRRGCZHLBYBFX-BILGYAHESA-N
XLogP3.05
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-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)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The IUPAC name of methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (CID 24981461) is methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-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)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The canonical SMILES for methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is COC(=O)[C@@]12CCCCN1[C@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The InChIKey is RSRRGCZHLBYBFX-BILGYAHESA-N. The full InChI is InChI=1S/C26H28N2O5/c1-27-23(29)20-21(24(27)30)26(25(31)33-3)14-4-5-15-28(26)22(20)18-8-6-16(7-9-18)17-10-12-19(32-2)13-11-17/h6-13,20-22H,4-5,14-15H2,1-3H3/t20-,21-,22-,26+/m1/s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4S,9aS,9bS)-4-[4-(4-methoxyphenyl)phenyl]-2-methyl-1,3-dioxo-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is sourced from PubChem (CID 24981461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).