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

C26H28N2O4 — CID 24981357

IUPACmethyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C26H28N2O4/c1-3-27-23(29)20-21(24(27)30)26(25(31)32-2)15-7-8-16-28(26)22(20)19-13-11-18(12-14-19)17-9-5-4-6-10-17/h4-6,9-14,20-22H,3,7-8,15-16H2,1-2H3/t20-,21-,22-,26+/m1/s1
InChIKeyNDRABLCEBRWUEQ-BILGYAHESA-N
MW432.52 g/mol
LogP3.43
Rot. Bonds4

About methyl (3aR,4S,9aS,9bS)-2-ethyl-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-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (PubChem CID 24981357) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl (3aR,4S,9aS,9bS)-2-ethyl-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-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
PubChem CID24981357
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Namemethyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate
SMILESCCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O
InChIInChI=1S/C26H28N2O4/c1-3-27-23(29)20-21(24(27)30)26(25(31)32-2)15-7-8-16-28(26)22(20)19-13-11-18(12-14-19)17-9-5-4-6-10-17/h4-6,9-14,20-22H,3,7-8,15-16H2,1-2H3/t20-,21-,22-,26+/m1/s1
InChIKeyNDRABLCEBRWUEQ-BILGYAHESA-N
XLogP3.43
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.43
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-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate 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 methyl (3aR,4S,9aS,9bS)-2-ethyl-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-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate (CID 24981357) is methyl (3aR,4S,9aS,9bS)-2-ethyl-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-ethyl-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-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate is CCN1C(=O)[C@H]2[C@@H](c3ccc(-c4ccccc4)cc3)N3CCCC[C@@]3(C(=O)OC)[C@H]2C1=O.
What is the InChIKey of methyl (3aR,4S,9aS,9bS)-2-ethyl-1,3-dioxo-4-(4-phenylphenyl)-4,6,7,8,9,9b-hexahydro-3aH-pyrrolo[3,4-a]indolizine-9a-carboxylate?
The InChIKey is NDRABLCEBRWUEQ-BILGYAHESA-N. The full InChI is InChI=1S/C26H28N2O4/c1-3-27-23(29)20-21(24(27)30)26(25(31)32-2)15-7-8-16-28(26)22(20)19-13-11-18(12-14-19)17-9-5-4-6-10-17/h4-6,9-14,20-22H,3,7-8,15-16H2,1-2H3/t20-,21-,22-,26+/m1/s1.
What are the key properties of methyl (3aR,4S,9aS,9bS)-2-ethyl-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-ethyl-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 432.52 g/mol, XLogP of 3.43, 4 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-ethyl-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 24981357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).