2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide

C23H29N4O4+ — CID 7525888

About 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide

2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide (PubChem CID 7525888) has the molecular formula C23H29N4O4+ and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide
• PubChem CID: 7525888
• Molecular Formula: C23H29N4O4+
• Molecular Weight: 425.51 g/mol
• Exact Mass: 425.22
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide
• SMILES: CC(=O)N1CCN(C(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCc3ccccc3C2)CC1
• InChI: InChI=1S/C23H28N4O4/c1-17(28)25-10-12-26(13-11-25)23(30)22(29)24-15-20(21-7-4-14-31-21)27-9-8-18-5-2-3-6-19(18)16-27/h2-7,14,20H,8-13,15-16H2,1H3,(H,24,29)/p+1/t20-/m1/s1
• InChIKey: FSPYJPOJTVGKQK-HXUWFJFHSA-O
• XLogP: -0.23
• TPSA: 87.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.51
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide (CID 7525888) is 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide is CC(=O)N1CCN(C(=O)C(=O)NC[C@H](c2ccco2)[NH+]2CCc3ccccc3C2)CC1.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide?

The InChIKey is FSPYJPOJTVGKQK-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H28N4O4/c1-17(28)25-10-12-26(13-11-25)23(30)22(29)24-15-20(21-7-4-14-31-21)27-9-8-18-5-2-3-6-19(18)16-27/h2-7,14,20H,8-13,15-16H2,1H3,(H,24,29)/p+1/t20-/m1/s1.

What are the key properties of 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide?

2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide has a molecular weight of 425.51 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-N-[(2R)-2-(furan-2-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-2-oxoacetamide is sourced from PubChem (CID 7525888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).