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

C23H26N2O2 — CID 166445677

IUPAC(2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2C(CO)=CCCN12
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/h1-6,8-12,21-22,26H,7,13-17H2/t21-,22+/m1/s1
InChIKeyRZKDESNVWIFBAH-YADHBBJMSA-N
MW362.47 g/mol
LogP2.98
Rot. Bonds6

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

(2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 166445677) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name(2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
PubChem CID166445677
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESO=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2C(CO)=CCCN12
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/h1-6,8-12,21-22,26H,7,13-17H2/t21-,22+/m1/s1
InChIKeyRZKDESNVWIFBAH-YADHBBJMSA-N
XLogP2.98
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 ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 134363463
CID 134363463
CID 134383225
CID 134383225
CID 100936901
CID 100936901
CID 166445673
CID 166445673
CID 166445674
CID 166445674
CID 166445675
CID 166445675
CID 166445676
CID 166445676
CID 166445679
CID 166445679
CID 166445680
CID 166445680
CID 166445681
CID 166445681
CID 166445683
CID 166445683
CID 166445687
CID 166445687

Frequently Asked Questions

What is the IUPAC name of (2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The IUPAC name of (2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one (CID 166445677) is (2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for (2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for (2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one is O=C1[C@@H](N(Cc2ccccc2)Cc2ccccc2)C[C@@H]2C(CO)=CCCN12.
What is the InChIKey of (2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The InChIKey is RZKDESNVWIFBAH-YADHBBJMSA-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/h1-6,8-12,21-22,26H,7,13-17H2/t21-,22+/m1/s1.
What are the key properties of (2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
(2S,8aR)-2-(dibenzylamino)-8-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 362.47 g/mol, XLogP of 2.98, 6 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-(hydroxymethyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 166445677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).