4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione

C22H17N3O4 — CID 53188396

IUPAC4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione
SMILESO=C1C(c2cccnc2)N(c2ccc3c(c2)OCO3)C(=O)CN1c1ccccc1
InChIInChI=1S/C22H17N3O4/c26-20-13-24(16-6-2-1-3-7-16)22(27)21(15-5-4-10-23-12-15)25(20)17-8-9-18-19(11-17)29-14-28-18/h1-12,21H,13-14H2
InChIKeyJHTQBOSUQIQHCM-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.93
Rot. Bonds3

About 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione

4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione (PubChem CID 53188396) has the molecular formula C22H17N3O4 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione
PubChem CID53188396
Molecular FormulaC22H17N3O4
Molecular Weight387.40 g/mol
Exact Mass387.12
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione
SMILESO=C1C(c2cccnc2)N(c2ccc3c(c2)OCO3)C(=O)CN1c1ccccc1
InChIInChI=1S/C22H17N3O4/c26-20-13-24(16-6-2-1-3-7-16)22(27)21(15-5-4-10-23-12-15)25(20)17-8-9-18-19(11-17)29-14-28-18/h1-12,21H,13-14H2
InChIKeyJHTQBOSUQIQHCM-UHFFFAOYSA-N
XLogP2.93
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione (CID 53188396) is 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione is O=C1C(c2cccnc2)N(c2ccc3c(c2)OCO3)C(=O)CN1c1ccccc1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione?
The InChIKey is JHTQBOSUQIQHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4/c26-20-13-24(16-6-2-1-3-7-16)22(27)21(15-5-4-10-23-12-15)25(20)17-8-9-18-19(11-17)29-14-28-18/h1-12,21H,13-14H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione?
4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione has a molecular weight of 387.40 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-phenyl-3-pyridin-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 53188396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).