4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one

C29H46N4O2 — CID 16662450

IUPAC4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2CC(CCN3CCN(C4CCCC4)CC3)CC2=O)cc1
InChIInChI=1S/C29H46N4O2/c1-24-6-4-14-31(24)15-5-21-35-28-11-9-27(10-12-28)33-23-25(22-29(33)34)13-16-30-17-19-32(20-18-30)26-7-2-3-8-26/h9-12,24-26H,2-8,13-23H2,1H3
InChIKeySOYXNCXCBCLNBS-UHFFFAOYSA-N
MW482.71 g/mol
LogP4.24
Rot. Bonds10

About 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one

4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one (PubChem CID 16662450) has the molecular formula C29H46N4O2 and a molecular weight of 482.71 g/mol. Its IUPAC name is 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
PubChem CID16662450
Molecular FormulaC29H46N4O2
Molecular Weight482.71 g/mol
Exact Mass482.36
IUPAC Name4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one
SMILESCC1CCCN1CCCOc1ccc(N2CC(CCN3CCN(C4CCCC4)CC3)CC2=O)cc1
InChIInChI=1S/C29H46N4O2/c1-24-6-4-14-31(24)15-5-21-35-28-11-9-27(10-12-28)33-23-25(22-29(33)34)13-16-30-17-19-32(20-18-30)26-7-2-3-8-26/h9-12,24-26H,2-8,13-23H2,1H3
InChIKeySOYXNCXCBCLNBS-UHFFFAOYSA-N
XLogP4.24
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.71
LogP ≤ 54.24
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 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?
The IUPAC name of 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one (CID 16662450) is 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one is CC1CCCN1CCCOc1ccc(N2CC(CCN3CCN(C4CCCC4)CC3)CC2=O)cc1.
What is the InChIKey of 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?
The InChIKey is SOYXNCXCBCLNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O2/c1-24-6-4-14-31(24)15-5-21-35-28-11-9-27(10-12-28)33-23-25(22-29(33)34)13-16-30-17-19-32(20-18-30)26-7-2-3-8-26/h9-12,24-26H,2-8,13-23H2,1H3.
What are the key properties of 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one?
4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one has a molecular weight of 482.71 g/mol, XLogP of 4.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyclopentylpiperazin-1-yl)ethyl]-1-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 16662450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).