4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione

C24H29N5O2 — CID 45219847

IUPAC4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(CC4CC=CCC4)CC3)c2C(=O)N1CCn1cccn1
InChIInChI=1S/C24H29N5O2/c30-23-20-8-4-9-21(22(20)24(31)29(23)17-16-28-11-5-10-25-28)27-14-12-26(13-15-27)18-19-6-2-1-3-7-19/h1-2,4-5,8-11,19H,3,6-7,12-18H2
InChIKeyKIIGJUWADWUONC-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.66
Rot. Bonds6

About 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione

4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione (PubChem CID 45219847) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione
PubChem CID45219847
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione
SMILESO=C1c2cccc(N3CCN(CC4CC=CCC4)CC3)c2C(=O)N1CCn1cccn1
InChIInChI=1S/C24H29N5O2/c30-23-20-8-4-9-21(22(20)24(31)29(23)17-16-28-11-5-10-25-28)27-14-12-26(13-15-27)18-19-6-2-1-3-7-19/h1-2,4-5,8-11,19H,3,6-7,12-18H2
InChIKeyKIIGJUWADWUONC-UHFFFAOYSA-N
XLogP2.66
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.66
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 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione (CID 45219847) is 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione is O=C1c2cccc(N3CCN(CC4CC=CCC4)CC3)c2C(=O)N1CCn1cccn1.
What is the InChIKey of 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione?
The InChIKey is KIIGJUWADWUONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c30-23-20-8-4-9-21(22(20)24(31)29(23)17-16-28-11-5-10-25-28)27-14-12-26(13-15-27)18-19-6-2-1-3-7-19/h1-2,4-5,8-11,19H,3,6-7,12-18H2.
What are the key properties of 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione?
4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione has a molecular weight of 419.53 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohex-3-en-1-ylmethyl)piperazin-1-yl]-2-(2-pyrazol-1-ylethyl)isoindole-1,3-dione is sourced from PubChem (CID 45219847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).