8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

C61H67F2N11O6 — CID 167120198

About 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one

8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (PubChem CID 167120198) has the molecular formula C61H67F2N11O6 and a molecular weight of 1088.27 g/mol. Its IUPAC name is 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.

Molecular Properties

• Compound Name: 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
• PubChem CID: 167120198
• Molecular Formula: C61H67F2N11O6
• Molecular Weight: 1088.27 g/mol
• Exact Mass: 1087.52
• IUPAC Name: 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one
• SMILES: Cc1ccc(O)cc1-c1ncc2c(N3CCCC(C)(O)C3)nc(OCC34CCCN3C(c3ccc(CO)c5c(-c6ncc7c(N8CCCC9(CC(=O)N9)C8)nc(OCC89CCCN8CCC9)nc7c6F)cccc35)CC4)nc2c1F
• InChI: InChI=1S/C61H67F2N11O6/c1-36-11-13-38(76)27-42(36)51-49(63)53-43(30-65-51)54(71-22-4-16-58(2,78)32-71)68-57(67-53)80-35-61-20-8-26-74(61)45(15-21-61)39-14-12-37(31-75)47-40(39)9-3-10-41(47)50-48(62)52-44(29-64-50)55(72-23-5-17-59(33-72)28-46(77)70-59)69-56(66-52)79-34-60-18-6-24-73(60)25-7-19-60/h3,9-14,27,29-30,45,75-76,78H,4-8,15-26,28,31-35H2,1-2H3,(H,70,77)
• InChIKey: NPFHQCYXFNJADF-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 198.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1088.27
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?

The IUPAC name of 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one (CID 167120198) is 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one.

What is the SMILES notation for 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?

The canonical SMILES for 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is Cc1ccc(O)cc1-c1ncc2c(N3CCCC(C)(O)C3)nc(OCC34CCCN3C(c3ccc(CO)c5c(-c6ncc7c(N8CCCC9(CC(=O)N9)C8)nc(OCC89CCCN8CCC9)nc7c6F)cccc35)CC4)nc2c1F.

What is the InChIKey of 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?

The InChIKey is NPFHQCYXFNJADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H67F2N11O6/c1-36-11-13-38(76)27-42(36)51-49(63)53-43(30-65-51)54(71-22-4-16-58(2,78)32-71)68-57(67-53)80-35-61-20-8-26-74(61)45(15-21-61)39-14-12-37(31-75)47-40(39)9-3-10-41(47)50-48(62)52-44(29-64-50)55(72-23-5-17-59(33-72)28-46(77)70-59)69-56(66-52)79-34-60-18-6-24-73(60)25-7-19-60/h3,9-14,27,29-30,45,75-76,78H,4-8,15-26,28,31-35H2,1-2H3,(H,70,77).

What are the key properties of 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one?

8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one has a molecular weight of 1088.27 g/mol, XLogP of 8.60, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[8-fluoro-7-[5-[8-[[8-fluoro-7-(5-hydroxy-2-methylphenyl)-4-(3-hydroxy-3-methylpiperidin-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]-8-(hydroxymethyl)naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-1,8-diazaspiro[3.5]nonan-2-one is sourced from PubChem (CID 167120198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).