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

C23H26N2O2 — CID 166445676

IUPAC(2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2[C@H](CO)C=CCN12
InChIInChI=1S/C23H26N2O2/c26-17-20-12-7-13-25-21(20)14-22(23(25)27)24(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-12,20-22,26H,13-17H2/t20-,21+,22-/m0/s1
InChIKeyMJXIPCPAELJYPO-BDTNDASRSA-N
MW362.47 g/mol
LogP2.84
Rot. Bonds6

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

(2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 166445676) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one
PubChem CID166445676
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2[C@H](CO)C=CCN12
InChIInChI=1S/C23H26N2O2/c26-17-20-12-7-13-25-21(20)14-22(23(25)27)24(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-12,20-22,26H,13-17H2/t20-,21+,22-/m0/s1
InChIKeyMJXIPCPAELJYPO-BDTNDASRSA-N
XLogP2.84
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.84
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,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The IUPAC name of (2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one (CID 166445676) is (2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for (2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for (2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one is O=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2[C@H](CO)C=CCN12.
What is the InChIKey of (2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
The InChIKey is MJXIPCPAELJYPO-BDTNDASRSA-N. The full InChI is InChI=1S/C23H26N2O2/c26-17-20-12-7-13-25-21(20)14-22(23(25)27)24(15-18-8-3-1-4-9-18)16-19-10-5-2-6-11-19/h1-12,20-22,26H,13-17H2/t20-,21+,22-/m0/s1.
What are the key properties of (2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one?
(2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 362.47 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,8,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 166445676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).