STACUTRQBRDNCX-UHFFFAOYSA-N

C₄₅H₆₁N₉O₁₀ — CID 118187923

About STACUTRQBRDNCX-UHFFFAOYSA-N

STACUTRQBRDNCX-UHFFFAOYSA-N (PubChem CID 118187923) has the molecular formula C₄₅H₆₁N₉O₁₀ and a molecular weight of 888.04 g/mol. Its IUPAC name is tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: STACUTRQBRDNCX-UHFFFAOYSA-N
• PubChem CID: 118187923
• Molecular Formula: C₄₅H₆₁N₉O₁₀
• Molecular Weight: 888.04 g/mol
• Exact Mass: 887.45
• IUPAC Name: tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)c(OCCOC4CCCCO4)c3)n2)n1
• InChI: InChI=1S/C45H61N9O10/c1-43(2,3)62-40(55)53(30-13-14-34(51-19-17-50(18-20-51)31-28-58-29-31)35(24-30)59-22-23-61-37-12-10-11-21-60-37)39-38-47-15-16-52(38)27-33(49-39)32-25-46-26-36(48-32)54(41(56)63-44(4,5)6)42(57)64-45(7,8)9/h13-16,24-27,31,37H,10-12,17-23,28-29H2,1-9H3
• InChIKey: STACUTRQBRDNCX-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 184.75 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	888.04
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of STACUTRQBRDNCX-UHFFFAOYSA-N?

The IUPAC name of STACUTRQBRDNCX-UHFFFAOYSA-N (CID 118187923) is tert-butyl N-[6-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazin-2-yl]imidazo[1,2-a]pyrazin-8-yl]-N-[3-[2-(oxan-2-yloxy)ethoxy]-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]carbamate.

What is the SMILES notation for STACUTRQBRDNCX-UHFFFAOYSA-N?

The canonical SMILES for STACUTRQBRDNCX-UHFFFAOYSA-N is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cn3ccnc3c(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C5COC5)CC4)c(OCCOC4CCCCO4)c3)n2)n1.

What is the InChIKey of STACUTRQBRDNCX-UHFFFAOYSA-N?

The InChIKey is STACUTRQBRDNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H61N9O10/c1-43(2,3)62-40(55)53(30-13-14-34(51-19-17-50(18-20-51)31-28-58-29-31)35(24-30)59-22-23-61-37-12-10-11-21-60-37)39-38-47-15-16-52(38)27-33(49-39)32-25-46-26-36(48-32)54(41(56)63-44(4,5)6)42(57)64-45(7,8)9/h13-16,24-27,31,37H,10-12,17-23,28-29H2,1-9H3.

What are the key properties of STACUTRQBRDNCX-UHFFFAOYSA-N?

STACUTRQBRDNCX-UHFFFAOYSA-N has a molecular weight of 888.04 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for STACUTRQBRDNCX-UHFFFAOYSA-N is sourced from PubChem (CID 118187923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118187923 — identifiers, structure, computed properties (public domain)

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