2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile

C22H24N4O3 — CID 44515237

IUPAC2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCON2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C22H24N4O3/c23-14-17-3-1-2-4-18(17)25-9-7-24(8-10-25)11-12-29-26-21(27)19-15-5-6-16(13-15)20(19)22(26)28/h1-6,15-16,19-20H,7-13H2/t15-,16+,19?,20?
InChIKeyRXXMLSTVXWZYCG-BANKROOTSA-N
MW392.46 g/mol
LogP1.42
Rot. Bonds5

About 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile

2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile (PubChem CID 44515237) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile
PubChem CID44515237
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile
SMILESN#Cc1ccccc1N1CCN(CCON2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)CC1
InChIInChI=1S/C22H24N4O3/c23-14-17-3-1-2-4-18(17)25-9-7-24(8-10-25)11-12-29-26-21(27)19-15-5-6-16(13-15)20(19)22(26)28/h1-6,15-16,19-20H,7-13H2/t15-,16+,19?,20?
InChIKeyRXXMLSTVXWZYCG-BANKROOTSA-N
XLogP1.42
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile (CID 44515237) is 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile is N#Cc1ccccc1N1CCN(CCON2C(=O)C3C(C2=O)[C@H]2C=C[C@@H]3C2)CC1.
What is the InChIKey of 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile?
The InChIKey is RXXMLSTVXWZYCG-BANKROOTSA-N. The full InChI is InChI=1S/C22H24N4O3/c23-14-17-3-1-2-4-18(17)25-9-7-24(8-10-25)11-12-29-26-21(27)19-15-5-6-16(13-15)20(19)22(26)28/h1-6,15-16,19-20H,7-13H2/t15-,16+,19?,20?.
What are the key properties of 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile?
2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile has a molecular weight of 392.46 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]oxy]ethyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 44515237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).