[(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate

C25H28N2O3 — CID 166445681

IUPAC[(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CCN2C(=O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)C[C@H]12
InChIInChI=1S/C25H28N2O3/c1-19(28)30-18-22-13-8-14-27-23(22)15-24(25(27)29)26(16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-13,22-24H,14-18H2,1H3/t22-,23+,24-/m0/s1
InChIKeyOUCGDLDMKHYJSD-VXNXHJTFSA-N
MW404.51 g/mol
LogP3.41
Rot. Bonds7

About [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate

[(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate (PubChem CID 166445681) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate
PubChem CID166445681
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name[(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C=CCN2C(=O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)C[C@H]12
InChIInChI=1S/C25H28N2O3/c1-19(28)30-18-22-13-8-14-27-23(22)15-24(25(27)29)26(16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-13,22-24H,14-18H2,1H3/t22-,23+,24-/m0/s1
InChIKeyOUCGDLDMKHYJSD-VXNXHJTFSA-N
XLogP3.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate?
The IUPAC name of [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate (CID 166445681) is [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate.
What is the SMILES notation for [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate?
The canonical SMILES for [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate is CC(=O)OC[C@@H]1C=CCN2C(=O)[C@@H](N(Cc3ccccc3)Cc3ccccc3)C[C@H]12.
What is the InChIKey of [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate?
The InChIKey is OUCGDLDMKHYJSD-VXNXHJTFSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-19(28)30-18-22-13-8-14-27-23(22)15-24(25(27)29)26(16-20-9-4-2-5-10-20)17-21-11-6-3-7-12-21/h2-13,22-24H,14-18H2,1H3/t22-,23+,24-/m0/s1.
What are the key properties of [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate?
[(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate has a molecular weight of 404.51 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,8R,8aR)-2-(dibenzylamino)-3-oxo-2,5,8,8a-tetrahydro-1H-indolizin-8-yl]methyl acetate is sourced from PubChem (CID 166445681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).