8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

C33H37FN6O3 — CID 166140052

About 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one

8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 166140052) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

• Compound Name: 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
• PubChem CID: 166140052
• Molecular Formula: C33H37FN6O3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.29
• IUPAC Name: 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one
• SMILES: O=C1NCCC12CCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5c4C=CCC5)ncc13)CC2
• InChI: InChI=1S/C33H37FN6O3/c34-26-27(24-18-22(41)17-21-5-1-2-6-23(21)24)36-19-25-28(26)37-31(43-20-33-7-3-13-40(33)14-4-8-33)38-29(25)39-15-10-32(11-16-39)9-12-35-30(32)42/h2,6,17-19,41H,1,3-5,7-16,20H2,(H,35,42)
• InChIKey: HJIUOUWUEVWCOG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?

The IUPAC name of 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one (CID 166140052) is 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one.

What is the SMILES notation for 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?

The canonical SMILES for 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5c4C=CCC5)ncc13)CC2.

What is the InChIKey of 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?

The InChIKey is HJIUOUWUEVWCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3/c34-26-27(24-18-22(41)17-21-5-1-2-6-23(21)24)36-19-25-28(26)37-31(43-20-33-7-3-13-40(33)14-4-8-33)38-29(25)39-15-10-32(11-16-39)9-12-35-30(32)42/h2,6,17-19,41H,1,3-5,7-16,20H2,(H,35,42).

What are the key properties of 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one?

8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 584.70 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxy-5,6-dihydronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 166140052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).