2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide

C30H33N5O5 — CID 94859741

About 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide

2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide (PubChem CID 94859741) has the molecular formula C30H33N5O5 and a molecular weight of 543.62 g/mol. Its IUPAC name is 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide.

Molecular Properties

• Compound Name: 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide
• PubChem CID: 94859741
• Molecular Formula: C30H33N5O5
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.25
• IUPAC Name: 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide
• SMILES: O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cccc2ccccc12
• InChI: InChI=1S/C30H33N5O5/c36-28(32-24-7-3-5-22-4-1-2-6-23(22)24)17-25-30(38)31-10-11-35(25)29(37)19-34-14-12-33(13-15-34)18-21-8-9-26-27(16-21)40-20-39-26/h1-9,16,25H,10-15,17-20H2,(H,31,38)(H,32,36)/t25-/m1/s1
• InChIKey: FQJXAJDHNXYBPF-RUZDIDTESA-N
• XLogP: 2.04
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide?

The IUPAC name of 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide (CID 94859741) is 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide.

What is the SMILES notation for 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide?

The canonical SMILES for 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide is O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1cccc2ccccc12.

What is the InChIKey of 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide?

The InChIKey is FQJXAJDHNXYBPF-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N5O5/c36-28(32-24-7-3-5-22-4-1-2-6-23(22)24)17-25-30(38)31-10-11-35(25)29(37)19-34-14-12-33(13-15-34)18-21-8-9-26-27(16-21)40-20-39-26/h1-9,16,25H,10-15,17-20H2,(H,31,38)(H,32,36)/t25-/m1/s1.

What are the key properties of 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide?

2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide has a molecular weight of 543.62 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-naphthalen-1-ylacetamide is sourced from PubChem (CID 94859741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).