2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one

C24H31N3O2Sn — CID 177445299

IUPAC2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one
SMILESC[Sn](C)(C)c1ccc(CN2CCN(C(=O)CN3Cc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C21H22N3O2.3CH3.Sn/c25-20(16-24-15-18-8-4-5-9-19(18)21(24)26)23-12-10-22(11-13-23)14-17-6-2-1-3-7-17;;;;/h2-9H,10-16H2;3*1H3;
InChIKeyWBYRPKQBUFIQLY-UHFFFAOYSA-N
MW512.24 g/mol
LogP2.53
Rot. Bonds5

About 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one

2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one (PubChem CID 177445299) has the molecular formula C24H31N3O2Sn and a molecular weight of 512.24 g/mol. Its IUPAC name is 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one
PubChem CID177445299
Molecular FormulaC24H31N3O2Sn
Molecular Weight512.24 g/mol
Exact Mass513.14
IUPAC Name2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one
SMILESC[Sn](C)(C)c1ccc(CN2CCN(C(=O)CN3Cc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C21H22N3O2.3CH3.Sn/c25-20(16-24-15-18-8-4-5-9-19(18)21(24)26)23-12-10-22(11-13-23)14-17-6-2-1-3-7-17;;;;/h2-9H,10-16H2;3*1H3;
InChIKeyWBYRPKQBUFIQLY-UHFFFAOYSA-N
XLogP2.53
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.24
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one (CID 177445299) is 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one is C[Sn](C)(C)c1ccc(CN2CCN(C(=O)CN3Cc4ccccc4C3=O)CC2)cc1.
What is the InChIKey of 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one?
The InChIKey is WBYRPKQBUFIQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3O2.3CH3.Sn/c25-20(16-24-15-18-8-4-5-9-19(18)21(24)26)23-12-10-22(11-13-23)14-17-6-2-1-3-7-17;;;;/h2-9H,10-16H2;3*1H3;.
What are the key properties of 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one?
2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one has a molecular weight of 512.24 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[4-[(4-trimethylstannylphenyl)methyl]piperazin-1-yl]ethyl]-3H-isoindol-1-one is sourced from PubChem (CID 177445299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).