2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

C26H27N5O4 — CID 121115542

IUPAC2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCCn1c(C2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H27N5O4/c1-2-29-23(27-31(26(29)35)16-18-8-4-3-5-9-18)19-12-14-28(15-13-19)22(32)17-30-24(33)20-10-6-7-11-21(20)25(30)34/h3-11,19H,2,12-17H2,1H3
InChIKeyGWAUIHYJQJNHPX-UHFFFAOYSA-N
MW473.53 g/mol
LogP2.12
Rot. Bonds6

About 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione

2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (PubChem CID 121115542) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
PubChem CID121115542
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
SMILESCCn1c(C2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)nn(Cc2ccccc2)c1=O
InChIInChI=1S/C26H27N5O4/c1-2-29-23(27-31(26(29)35)16-18-8-4-3-5-9-18)19-12-14-28(15-13-19)22(32)17-30-24(33)20-10-6-7-11-21(20)25(30)34/h3-11,19H,2,12-17H2,1H3
InChIKeyGWAUIHYJQJNHPX-UHFFFAOYSA-N
XLogP2.12
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione (CID 121115542) is 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is CCn1c(C2CCN(C(=O)CN3C(=O)c4ccccc4C3=O)CC2)nn(Cc2ccccc2)c1=O.
What is the InChIKey of 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
The InChIKey is GWAUIHYJQJNHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-2-29-23(27-31(26(29)35)16-18-8-4-3-5-9-18)19-12-14-28(15-13-19)22(32)17-30-24(33)20-10-6-7-11-21(20)25(30)34/h3-11,19H,2,12-17H2,1H3.
What are the key properties of 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione?
2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione has a molecular weight of 473.53 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1-benzyl-4-ethyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione is sourced from PubChem (CID 121115542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).