5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one

C24H35N3O3 — CID 69171676

IUPAC5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCCCCCN3CCN(CC(=O)N4CCCC4)CC3)ccc21
InChIInChI=1S/C24H35N3O3/c28-23-9-6-20-18-21(7-8-22(20)23)30-17-5-1-2-10-25-13-15-26(16-14-25)19-24(29)27-11-3-4-12-27/h7-8,18H,1-6,9-17,19H2
InChIKeyLPNYCPFSUXQSCB-UHFFFAOYSA-N
MW413.56 g/mol
LogP2.60
Rot. Bonds9

About 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one

5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one (PubChem CID 69171676) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one
PubChem CID69171676
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC Name5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one
SMILESO=C1CCc2cc(OCCCCCN3CCN(CC(=O)N4CCCC4)CC3)ccc21
InChIInChI=1S/C24H35N3O3/c28-23-9-6-20-18-21(7-8-22(20)23)30-17-5-1-2-10-25-13-15-26(16-14-25)19-24(29)27-11-3-4-12-27/h7-8,18H,1-6,9-17,19H2
InChIKeyLPNYCPFSUXQSCB-UHFFFAOYSA-N
XLogP2.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one?
The IUPAC name of 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one (CID 69171676) is 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one?
The canonical SMILES for 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one is O=C1CCc2cc(OCCCCCN3CCN(CC(=O)N4CCCC4)CC3)ccc21.
What is the InChIKey of 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one?
The InChIKey is LPNYCPFSUXQSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3/c28-23-9-6-20-18-21(7-8-22(20)23)30-17-5-1-2-10-25-13-15-26(16-14-25)19-24(29)27-11-3-4-12-27/h7-8,18H,1-6,9-17,19H2.
What are the key properties of 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one?
5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one has a molecular weight of 413.56 g/mol, XLogP of 2.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pentoxy]-2,3-dihydroinden-1-one is sourced from PubChem (CID 69171676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).