2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate

C32H46N6O9S — CID 146346708

About 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate

2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate (PubChem CID 146346708) has the molecular formula C32H46N6O9S and a molecular weight of 690.82 g/mol. Its IUPAC name is 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate.

Molecular Properties

• Compound Name: 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate
• PubChem CID: 146346708
• Molecular Formula: C32H46N6O9S
• Molecular Weight: 690.82 g/mol
• Exact Mass: 690.30
• IUPAC Name: 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate
• SMILES: CCCOc1ccc(S(=O)(=O)N2CCN(CCOC(=O)CCCCCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1
• InChI: InChI=1S/C32H46N6O9S/c1-4-10-24-23-36(6-3)30-29(24)33-31(34-32(30)40)26-22-25(12-13-27(26)45-19-5-2)48(43,44)37-16-14-35(15-17-37)18-21-46-28(39)11-8-7-9-20-47-38(41)42/h12-13,22-23H,4-11,14-21H2,1-3H3,(H,33,34,40)
• InChIKey: YCAMBEZYYUGQGE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 179.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.82
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate?

The IUPAC name of 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate (CID 146346708) is 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate.

What is the SMILES notation for 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate?

The canonical SMILES for 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate is CCCOc1ccc(S(=O)(=O)N2CCN(CCOC(=O)CCCCCO[N+](=O)[O-])CC2)cc1-c1nc2c(CCC)cn(CC)c2c(=O)[nH]1.

What is the InChIKey of 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate?

The InChIKey is YCAMBEZYYUGQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46N6O9S/c1-4-10-24-23-36(6-3)30-29(24)33-31(34-32(30)40)26-22-25(12-13-27(26)45-19-5-2)48(43,44)37-16-14-35(15-17-37)18-21-46-28(39)11-8-7-9-20-47-38(41)42/h12-13,22-23H,4-11,14-21H2,1-3H3,(H,33,34,40).

What are the key properties of 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate?

2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate has a molecular weight of 690.82 g/mol, XLogP of 3.77, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]ethyl 6-nitrooxyhexanoate is sourced from PubChem (CID 146346708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).