6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one

C31H36FN5O3 — CID 171650587

About 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 171650587) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
• PubChem CID: 171650587
• Molecular Formula: C31H36FN5O3
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.28
• IUPAC Name: 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one
• SMILES: CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC56CCCN5CCC6)nc(N5CCCCC5)c4C3=O)c12
• InChI: InChI=1S/C31H36FN5O3/c1-2-22-23(32)9-8-20-16-21(38)17-25(26(20)22)37-18-24-27(29(37)39)28(35-12-4-3-5-13-35)34-30(33-24)40-19-31-10-6-14-36(31)15-7-11-31/h8-9,16-17,38H,2-7,10-15,18-19H2,1H3
• InChIKey: BCYUNPYXLMHJKP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 171650587) is 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

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

The canonical SMILES for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CCc1c(F)ccc2cc(O)cc(N3Cc4nc(OCC56CCCN5CCC6)nc(N5CCCCC5)c4C3=O)c12.

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

The InChIKey is BCYUNPYXLMHJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-2-22-23(32)9-8-20-16-21(38)17-25(26(20)22)37-18-24-27(29(37)39)28(35-12-4-3-5-13-35)34-30(33-24)40-19-31-10-6-14-36(31)15-7-11-31/h8-9,16-17,38H,2-7,10-15,18-19H2,1H3.

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

6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 545.66 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(8-ethyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-piperidin-1-yl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 171650587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).