6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol

C50H61N9O5 — CID 123205332

About 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol

6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol (PubChem CID 123205332) has the molecular formula C50H61N9O5 and a molecular weight of 868.10 g/mol. Its IUPAC name is 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol.

Molecular Properties

• Compound Name: 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol
• PubChem CID: 123205332
• Molecular Formula: C50H61N9O5
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.48
• IUPAC Name: 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol
• SMILES: COCNC(C1CCCCC1)C(O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccccc3)Oc3cc(-c4cnc(C5CCC6C(OC)NC(C)C(O)N56)[nH]4)ccc3-2)[nH]1
• InChI: InChI=1S/C50H61N9O5/c1-29-48(60)58-40(20-21-41(58)47(54-29)63-3)46-52-27-37(56-46)33-16-18-35-42-24-34-23-32(17-19-38(34)59(42)50(64-43(35)25-33)31-13-8-5-9-14-31)36-26-51-45(55-36)39-15-10-22-57(39)49(61)44(53-28-62-2)30-11-6-4-7-12-30/h5,8-9,13-14,16-19,23-27,29-30,39-41,44,47-50,53-54,60-61H,4,6-7,10-12,15,20-22,28H2,1-3H3,(H,51,55)(H,52,56)
• InChIKey: ZVTCXHDMUVYRKC-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 160.98 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	868.10
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol?

The IUPAC name of 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol (CID 123205332) is 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol.

What is the SMILES notation for 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol?

The canonical SMILES for 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol is COCNC(C1CCCCC1)C(O)N1CCCC1c1ncc(-c2ccc3c(c2)cc2n3C(c3ccccc3)Oc3cc(-c4cnc(C5CCC6C(OC)NC(C)C(O)N56)[nH]4)ccc3-2)[nH]1.

What is the InChIKey of 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol?

The InChIKey is ZVTCXHDMUVYRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N9O5/c1-29-48(60)58-40(20-21-41(58)47(54-29)63-3)46-52-27-37(56-46)33-16-18-35-42-24-34-23-32(17-19-38(34)59(42)50(64-43(35)25-33)31-13-8-5-9-14-31)36-26-51-45(55-36)39-15-10-22-57(39)49(61)44(53-28-62-2)30-11-6-4-7-12-30/h5,8-9,13-14,16-19,23-27,29-30,39-41,44,47-50,53-54,60-61H,4,6-7,10-12,15,20-22,28H2,1-3H3,(H,51,55)(H,52,56).

What are the key properties of 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol?

6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol has a molecular weight of 868.10 g/mol, XLogP of 7.41, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[10-[2-[1-[2-cyclohexyl-1-hydroxy-2-(methoxymethylamino)ethyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]-1-methoxy-3-methyl-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol is sourced from PubChem (CID 123205332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).