4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one

C22H33N3O — CID 56903434

IUPAC4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one
SMILESO=C1CN(C[C@@H]2CCCN3CCCC[C@H]23)CCN1CCc1ccccc1
InChIInChI=1S/C22H33N3O/c26-22-18-23(15-16-25(22)14-11-19-7-2-1-3-8-19)17-20-9-6-13-24-12-5-4-10-21(20)24/h1-3,7-8,20-21H,4-6,9-18H2/t20-,21+/m0/s1
InChIKeyCWGCBXAELJALHY-LEWJYISDSA-N
MW355.53 g/mol
LogP2.64
Rot. Bonds5

About 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one

4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one (PubChem CID 56903434) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one
PubChem CID56903434
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one
SMILESO=C1CN(C[C@@H]2CCCN3CCCC[C@H]23)CCN1CCc1ccccc1
InChIInChI=1S/C22H33N3O/c26-22-18-23(15-16-25(22)14-11-19-7-2-1-3-8-19)17-20-9-6-13-24-12-5-4-10-21(20)24/h1-3,7-8,20-21H,4-6,9-18H2/t20-,21+/m0/s1
InChIKeyCWGCBXAELJALHY-LEWJYISDSA-N
XLogP2.64
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one (CID 56903434) is 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one is O=C1CN(C[C@@H]2CCCN3CCCC[C@H]23)CCN1CCc1ccccc1.
What is the InChIKey of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one?
The InChIKey is CWGCBXAELJALHY-LEWJYISDSA-N. The full InChI is InChI=1S/C22H33N3O/c26-22-18-23(15-16-25(22)14-11-19-7-2-1-3-8-19)17-20-9-6-13-24-12-5-4-10-21(20)24/h1-3,7-8,20-21H,4-6,9-18H2/t20-,21+/m0/s1.
What are the key properties of 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one?
4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one has a molecular weight of 355.53 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-1-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 56903434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).