3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one

C25H38N4O2 — CID 45175683

IUPAC3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one
SMILESO=C1NCCN(CCc2ccccc2)C1CC(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C25H38N4O2/c30-24(29-17-10-22(11-18-29)8-15-27-13-4-5-14-27)20-23-25(31)26-12-19-28(23)16-9-21-6-2-1-3-7-21/h1-3,6-7,22-23H,4-5,8-20H2,(H,26,31)
InChIKeyNKAAQUPCQINQDH-UHFFFAOYSA-N
MW426.61 g/mol
LogP2.14
Rot. Bonds8

About 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one

3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one (PubChem CID 45175683) has the molecular formula C25H38N4O2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one.

Molecular Properties

Compound Name3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one
PubChem CID45175683
Molecular FormulaC25H38N4O2
Molecular Weight426.61 g/mol
Exact Mass426.30
IUPAC Name3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one
SMILESO=C1NCCN(CCc2ccccc2)C1CC(=O)N1CCC(CCN2CCCC2)CC1
InChIInChI=1S/C25H38N4O2/c30-24(29-17-10-22(11-18-29)8-15-27-13-4-5-14-27)20-23-25(31)26-12-19-28(23)16-9-21-6-2-1-3-7-21/h1-3,6-7,22-23H,4-5,8-20H2,(H,26,31)
InChIKeyNKAAQUPCQINQDH-UHFFFAOYSA-N
XLogP2.14
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.61
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one?
The IUPAC name of 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one (CID 45175683) is 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one.
What is the SMILES notation for 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one?
The canonical SMILES for 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one is O=C1NCCN(CCc2ccccc2)C1CC(=O)N1CCC(CCN2CCCC2)CC1.
What is the InChIKey of 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one?
The InChIKey is NKAAQUPCQINQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O2/c30-24(29-17-10-22(11-18-29)8-15-27-13-4-5-14-27)20-23-25(31)26-12-19-28(23)16-9-21-6-2-1-3-7-21/h1-3,6-7,22-23H,4-5,8-20H2,(H,26,31).
What are the key properties of 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one?
3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one has a molecular weight of 426.61 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]-4-(2-phenylethyl)piperazin-2-one is sourced from PubChem (CID 45175683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).