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

C54H65N9O6 — CID 123645403

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

1-methoxy-6-[5-[3-[2-[1-methoxy-4-methyl-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol (PubChem CID 123645403) has the molecular formula C54H65N9O6 and a molecular weight of 936.17 g/mol. Its IUPAC name is 1-methoxy-6-[5-[3-[2-[1-methoxy-4-methyl-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol.

Molecular Properties

• Compound Name: 1-methoxy-6-[5-[3-[2-[1-methoxy-4-methyl-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol
• PubChem CID: 123645403
• Molecular Formula: C54H65N9O6
• Molecular Weight: 936.17 g/mol
• Exact Mass: 935.51
• IUPAC Name: 1-methoxy-6-[5-[3-[2-[1-methoxy-4-methyl-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol
• SMILES: COC1NC(C2CCOCC2)C(C)N2C(c3ncc(-c4ccc5c(c4)OC(c4ccccc4)n4c-5cc5cc(-c6cnc(C7CCC8C(OC)NC(C9CCOCC9)C(O)N78)[nH]6)ccc54)[nH]3)CCC12
• InChI: InChI=1S/C54H65N9O6/c1-30-47(31-17-21-67-22-18-31)59-51(65-2)43-15-13-41(61(30)43)49-55-29-39(58-49)35-9-11-37-45-26-36-25-34(10-12-40(36)63(45)54(69-46(37)27-35)33-7-5-4-6-8-33)38-28-56-50(57-38)42-14-16-44-52(66-3)60-48(53(64)62(42)44)32-19-23-68-24-20-32/h4-12,25-32,41-44,47-48,51-54,59-60,64H,13-24H2,1-3H3,(H,55,58)(H,56,57)
• InChIKey: QFBNSAXCLYHKNZ-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 159.21 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.17
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 1-methoxy-6-[5-[3-[2-[1-methoxy-4-methyl-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol (CID 123645403) is 1-methoxy-6-[5-[3-[2-[1-methoxy-4-methyl-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol.

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

The canonical SMILES for 1-methoxy-6-[5-[3-[2-[1-methoxy-4-methyl-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol is COC1NC(C2CCOCC2)C(C)N2C(c3ncc(-c4ccc5c(c4)OC(c4ccccc4)n4c-5cc5cc(-c6cnc(C7CCC8C(OC)NC(C9CCOCC9)C(O)N78)[nH]6)ccc54)[nH]3)CCC12.

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

The InChIKey is QFBNSAXCLYHKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H65N9O6/c1-30-47(31-17-21-67-22-18-31)59-51(65-2)43-15-13-41(61(30)43)49-55-29-39(58-49)35-9-11-37-45-26-36-25-34(10-12-40(36)63(45)54(69-46(37)27-35)33-7-5-4-6-8-33)38-28-56-50(57-38)42-14-16-44-52(66-3)60-48(53(64)62(42)44)32-19-23-68-24-20-32/h4-12,25-32,41-44,47-48,51-54,59-60,64H,13-24H2,1-3H3,(H,55,58)(H,56,57).

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

1-methoxy-6-[5-[3-[2-[1-methoxy-4-methyl-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol has a molecular weight of 936.17 g/mol, XLogP of 7.49, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-6-[5-[3-[2-[1-methoxy-4-methyl-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-6-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]-3-(oxan-4-yl)-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-4-ol is sourced from PubChem (CID 123645403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).