4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one

C61H68FN11O7 — CID 171650770

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650770) has the molecular formula C61H68FN11O7 and a molecular weight of 1086.28 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 171650770
• Molecular Formula: C61H68FN11O7
• Molecular Weight: 1086.28 g/mol
• Exact Mass: 1085.53
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC56CCCN5C(c5c(O)cc(N7Cc8nc(OCC9%10CCCN9CCC%10)nc(N9CC%10CCC(C9)N%10)c8C7=O)c7ccccc57)CC6)nc(N5CCCOCC5)c4C3=O)c12
• InChI: InChI=1S/C61H68FN11O7/c1-2-40-43(62)14-11-36-27-39(74)28-48(50(36)40)72-33-45-52(57(72)77)54(68-20-8-25-78-26-24-68)66-58(65-45)80-35-61-18-7-23-73(61)46(15-19-61)51-42-10-4-3-9-41(42)47(29-49(51)75)71-32-44-53(56(71)76)55(69-30-37-12-13-38(31-69)63-37)67-59(64-44)79-34-60-16-5-21-70(60)22-6-17-60/h3-4,9-11,14,27-29,37-38,46,63,74-75H,2,5-8,12-13,15-26,30-35H2,1H3
• InChIKey: XYGBDFQKYAIONN-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 185.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.28
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650770) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC56CCCN5C(c5c(O)cc(N7Cc8nc(OCC9%10CCCN9CCC%10)nc(N9CC%10CCC(C9)N%10)c8C7=O)c7ccccc57)CC6)nc(N5CCCOCC5)c4C3=O)c12.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one?

The InChIKey is XYGBDFQKYAIONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H68FN11O7/c1-2-40-43(62)14-11-36-27-39(74)28-48(50(36)40)72-33-45-52(57(72)77)54(68-20-8-25-78-26-24-68)66-58(65-45)80-35-61-18-7-23-73(61)46(15-19-61)51-42-10-4-3-9-41(42)47(29-49(51)75)71-32-44-53(56(71)76)55(69-30-37-12-13-38(31-69)63-37)67-59(64-44)79-34-60-16-5-21-70(60)22-6-17-60/h3-4,9-11,14,27-29,37-38,46,63,74-75H,2,5-8,12-13,15-26,30-35H2,1H3.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 1086.28 g/mol, XLogP of 7.93, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6-[4-[8-[[6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-4-(1,4-oxazepan-4-yl)-5-oxo-7H-pyrrolo[3,4-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-3-hydroxynaphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).