(2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

C25H30N2O2 — CID 166445673

IUPAC(2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2C(/C=C/CO)CCCN12
InChIInChI=1S/C25H30N2O2/c28-16-8-14-22-13-7-15-27-23(22)17-24(25(27)29)26(18-20-9-3-1-4-10-20)19-21-11-5-2-6-12-21/h1-6,8-12,14,22-24,28H,7,13,15-19H2/b14-8+/t22?,23-,24+/m1/s1
InChIKeyZVUYARLJKZOAKH-DBGPXODNSA-N
MW390.53 g/mol
LogP3.62
Rot. Bonds7

About (2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one

(2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (PubChem CID 166445673) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
PubChem CID166445673
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name(2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2C(/C=C/CO)CCCN12
InChIInChI=1S/C25H30N2O2/c28-16-8-14-22-13-7-15-27-23(22)17-24(25(27)29)26(18-20-9-3-1-4-10-20)19-21-11-5-2-6-12-21/h1-6,8-12,14,22-24,28H,7,13,15-19H2/b14-8+/t22?,23-,24+/m1/s1
InChIKeyZVUYARLJKZOAKH-DBGPXODNSA-N
XLogP3.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.62
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-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The IUPAC name of (2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one (CID 166445673) is (2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one.
What is the SMILES notation for (2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The canonical SMILES for (2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is O=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2C(/C=C/CO)CCCN12.
What is the InChIKey of (2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
The InChIKey is ZVUYARLJKZOAKH-DBGPXODNSA-N. The full InChI is InChI=1S/C25H30N2O2/c28-16-8-14-22-13-7-15-27-23(22)17-24(25(27)29)26(18-20-9-3-1-4-10-20)19-21-11-5-2-6-12-21/h1-6,8-12,14,22-24,28H,7,13,15-19H2/b14-8+/t22?,23-,24+/m1/s1.
What are the key properties of (2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one?
(2S,8aR)-2-(dibenzylamino)-8-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one has a molecular weight of 390.53 g/mol, XLogP of 3.62, 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-[(E)-3-hydroxyprop-1-enyl]-2,5,6,7,8,8a-hexahydro-1H-indolizin-3-one is sourced from PubChem (CID 166445673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).