5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C25H34N6O4 — CID 155668789

About 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 155668789) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 155668789
• Molecular Formula: C25H34N6O4
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.26
• IUPAC Name: 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CC[N+]([O-])(CC)CC4)ccc3OCC)nc12
• InChI: InChI=1S/C25H34N6O4/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)35-7-3)20(32)16-30-11-13-31(34,6-2)14-12-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33)
• InChIKey: GCILJISOFBDXJS-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 155668789) is 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(=O)CN4CC[N+]([O-])(CC)CC4)ccc3OCC)nc12.

What is the InChIKey of 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

The InChIKey is GCILJISOFBDXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-5-8-19-22-23(29(4)28-19)25(33)27-24(26-22)18-15-17(9-10-21(18)35-7-3)20(32)16-30-11-13-31(34,6-2)14-12-30/h9-10,15H,5-8,11-14,16H2,1-4H3,(H,26,27,33).

What are the key properties of 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?

5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 482.59 g/mol, XLogP of 2.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-[2-(4-ethyl-4-oxidopiperazin-4-ium-1-yl)acetyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155668789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).