1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one

C24H29N3O4+2 — CID 9171334

About 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one

1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one (PubChem CID 9171334) has the molecular formula C24H29N3O4+2 and a molecular weight of 423.51 g/mol. Its IUPAC name is 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one
• PubChem CID: 9171334
• Molecular Formula: C24H29N3O4+2
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.21
• IUPAC Name: 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one
• SMILES: O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(N2CCCC2=O)cc1
• InChI: InChI=1S/C24H27N3O4/c28-21(19-4-6-20(7-5-19)27-9-1-2-24(27)29)16-26-12-10-25(11-13-26)15-18-3-8-22-23(14-18)31-17-30-22/h3-8,14H,1-2,9-13,15-17H2/p+2
• InChIKey: IKAWNTSAENPUGN-UHFFFAOYSA-P
• XLogP: -0.29
• TPSA: 64.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one?

The IUPAC name of 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one (CID 9171334) is 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one?

The canonical SMILES for 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one is O=C(C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccc(N2CCCC2=O)cc1.

What is the InChIKey of 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one?

The InChIKey is IKAWNTSAENPUGN-UHFFFAOYSA-P. The full InChI is InChI=1S/C24H27N3O4/c28-21(19-4-6-20(7-5-19)27-9-1-2-24(27)29)16-26-12-10-25(11-13-26)15-18-3-8-22-23(14-18)31-17-30-22/h3-8,14H,1-2,9-13,15-17H2/p+2.

What are the key properties of 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one?

1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one has a molecular weight of 423.51 g/mol, XLogP of -0.29, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 9171334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).