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

C22H24N2O — CID 166445679

IUPAC(2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2CC=CCN12
InChIInChI=1S/C22H24N2O/c25-22-21(15-20-13-7-8-14-24(20)22)23(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-12,20-21H,13-17H2/t20-,21-/m0/s1
InChIKeyFOVPQFUOQSGZOG-SFTDATJTSA-N
MW332.45 g/mol
LogP3.62
Rot. Bonds5

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

(2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 166445679) has the molecular formula C22H24N2O and a molecular weight of 332.45 g/mol. Its IUPAC name is (2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one
PubChem CID166445679
Molecular FormulaC22H24N2O
Molecular Weight332.45 g/mol
Exact Mass332.19
IUPAC Name(2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2CC=CCN12
InChIInChI=1S/C22H24N2O/c25-22-21(15-20-13-7-8-14-24(20)22)23(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-12,20-21H,13-17H2/t20-,21-/m0/s1
InChIKeyFOVPQFUOQSGZOG-SFTDATJTSA-N
XLogP3.62
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The IUPAC name of (2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one (CID 166445679) is (2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for (2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for (2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one is O=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2CC=CCN12.
What is the InChIKey of (2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The InChIKey is FOVPQFUOQSGZOG-SFTDATJTSA-N. The full InChI is InChI=1S/C22H24N2O/c25-22-21(15-20-13-7-8-14-24(20)22)23(16-18-9-3-1-4-10-18)17-19-11-5-2-6-12-19/h1-12,20-21H,13-17H2/t20-,21-/m0/s1.
What are the key properties of (2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
(2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 332.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8aS)-2-(dibenzylamino)-2,5,8,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 166445679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).