(2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one

C24H28N2O2 — CID 166445674

IUPAC(2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2C(CCO)=CCCN12
InChIInChI=1S/C24H28N2O2/c27-15-13-21-12-7-14-26-22(21)16-23(24(26)28)25(17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-6,8-12,22-23,27H,7,13-18H2/t22-,23+/m1/s1
InChIKeyWBZFJZFLFJRZST-PKTZIBPZSA-N
MW376.50 g/mol
LogP3.37
Rot. Bonds7

About (2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one

(2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 166445674) has the molecular formula C24H28N2O2 and a molecular weight of 376.50 g/mol. Its IUPAC name is (2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
PubChem CID166445674
Molecular FormulaC24H28N2O2
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Name(2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2C(CCO)=CCCN12
InChIInChI=1S/C24H28N2O2/c27-15-13-21-12-7-14-26-22(21)16-23(24(26)28)25(17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-6,8-12,22-23,27H,7,13-18H2/t22-,23+/m1/s1
InChIKeyWBZFJZFLFJRZST-PKTZIBPZSA-N
XLogP3.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The IUPAC name of (2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one (CID 166445674) is (2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for (2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for (2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one is O=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2C(CCO)=CCCN12.
What is the InChIKey of (2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The InChIKey is WBZFJZFLFJRZST-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H28N2O2/c27-15-13-21-12-7-14-26-22(21)16-23(24(26)28)25(17-19-8-3-1-4-9-19)18-20-10-5-2-6-11-20/h1-6,8-12,22-23,27H,7,13-18H2/t22-,23+/m1/s1.
What are the key properties of (2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
(2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 376.50 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aR)-2-(dibenzylamino)-8-(2-hydroxyethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 166445674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).