3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione

C27H32N2O3 — CID 170070503

IUPAC3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione
SMILESO=C1NC(Cc2ccc(CCC3CO3)cc2)C(=O)NC1Cc1ccc(CCC2CC2)cc1
InChIInChI=1S/C27H32N2O3/c30-26-24(15-21-9-5-19(6-10-21)4-3-18-1-2-18)28-27(31)25(29-26)16-22-11-7-20(8-12-22)13-14-23-17-32-23/h5-12,18,23-25H,1-4,13-17H2,(H,28,31)(H,29,30)
InChIKeyNYPVVHNMKFMQAG-UHFFFAOYSA-N
MW432.56 g/mol
LogP3.13
Rot. Bonds10

About 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione

3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione (PubChem CID 170070503) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione
PubChem CID170070503
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione
SMILESO=C1NC(Cc2ccc(CCC3CO3)cc2)C(=O)NC1Cc1ccc(CCC2CC2)cc1
InChIInChI=1S/C27H32N2O3/c30-26-24(15-21-9-5-19(6-10-21)4-3-18-1-2-18)28-27(31)25(29-26)16-22-11-7-20(8-12-22)13-14-23-17-32-23/h5-12,18,23-25H,1-4,13-17H2,(H,28,31)(H,29,30)
InChIKeyNYPVVHNMKFMQAG-UHFFFAOYSA-N
XLogP3.13
TPSA70.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione (CID 170070503) is 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione is O=C1NC(Cc2ccc(CCC3CO3)cc2)C(=O)NC1Cc1ccc(CCC2CC2)cc1.
What is the InChIKey of 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione?
The InChIKey is NYPVVHNMKFMQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3/c30-26-24(15-21-9-5-19(6-10-21)4-3-18-1-2-18)28-27(31)25(29-26)16-22-11-7-20(8-12-22)13-14-23-17-32-23/h5-12,18,23-25H,1-4,13-17H2,(H,28,31)(H,29,30).
What are the key properties of 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione?
3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione has a molecular weight of 432.56 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclopropylethyl)phenyl]methyl]-6-[[4-[2-(oxiran-2-yl)ethyl]phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 170070503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).