2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

C38H51N7O9 — CID 167271968

About 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide

2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (PubChem CID 167271968) has the molecular formula C38H51N7O9 and a molecular weight of 749.87 g/mol. Its IUPAC name is 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• PubChem CID: 167271968
• Molecular Formula: C38H51N7O9
• Molecular Weight: 749.87 g/mol
• Exact Mass: 749.37
• IUPAC Name: 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide
• SMILES: C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCOc1ccc(COc2ccc3oc(N4CCn5ccnc5C4)nc3c2)nc1)C(C)(C)C
• InChI: InChI=1S/C38H51N7O9/c1-26-19-28(46)22-45(26)36(48)35(38(2,3)4)42-34(47)25-51-16-15-49-13-14-50-17-18-52-30-6-5-27(40-21-30)24-53-29-7-8-32-31(20-29)41-37(54-32)44-12-11-43-10-9-39-33(43)23-44/h5-10,20-21,26,28,35,46H,11-19,22-25H2,1-4H3,(H,42,47)/t26-,28-,35-/m1/s1
• InChIKey: SKQNNODJNMNBHA-JAHNLGOSSA-N
• XLogP: 2.96
• TPSA: 175.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.87
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The IUPAC name of 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide (CID 167271968) is 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide.

What is the SMILES notation for 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The canonical SMILES for 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is C[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](NC(=O)COCCOCCOCCOc1ccc(COc2ccc3oc(N4CCn5ccnc5C4)nc3c2)nc1)C(C)(C)C.

What is the InChIKey of 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

The InChIKey is SKQNNODJNMNBHA-JAHNLGOSSA-N. The full InChI is InChI=1S/C38H51N7O9/c1-26-19-28(46)22-45(26)36(48)35(38(2,3)4)42-34(47)25-51-16-15-49-13-14-50-17-18-52-30-6-5-27(40-21-30)24-53-29-7-8-32-31(20-29)41-37(54-32)44-12-11-43-10-9-39-33(43)23-44/h5-10,20-21,26,28,35,46H,11-19,22-25H2,1-4H3,(H,42,47)/t26-,28-,35-/m1/s1.

What are the key properties of 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide?

2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide has a molecular weight of 749.87 g/mol, XLogP of 2.96, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[6-[[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-benzoxazol-5-yl]oxymethyl]-3-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]-N-[(2S)-1-[(2R,4R)-4-hydroxy-2-methylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 167271968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).