4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one

C39H43F2N3O3 — CID 171105921

About 4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one

4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105921) has the molecular formula C39H43F2N3O3 and a molecular weight of 639.79 g/mol. Its IUPAC name is 4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171105921
• Molecular Formula: C39H43F2N3O3
• Molecular Weight: 639.79 g/mol
• Exact Mass: 639.33
• IUPAC Name: 4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(C5CCCCCCCCC5)nc(CCC56CCCN5CC(F)C6)nc4c3C)c12
• InChI: InChI=1S/C39H43F2N3O3/c1-3-29-31(41)15-14-26-20-28(45)21-30(33(26)29)37-24(2)35-34(38(46)47-37)36(25-12-9-7-5-4-6-8-10-13-25)43-32(42-35)16-18-39-17-11-19-44(39)23-27(40)22-39/h1,14-15,20-21,25,27,45H,4-13,16-19,22-23H2,2H3
• InChIKey: WRVIKUDNVBCEPT-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.79
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171105921) is 4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one.

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

The canonical SMILES for 4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(C5CCCCCCCCC5)nc(CCC56CCCN5CC(F)C6)nc4c3C)c12.

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

The InChIKey is WRVIKUDNVBCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43F2N3O3/c1-3-29-31(41)15-14-26-20-28(45)21-30(33(26)29)37-24(2)35-34(38(46)47-37)36(25-12-9-7-5-4-6-8-10-13-25)43-32(42-35)16-18-39-17-11-19-44(39)23-27(40)22-39/h1,14-15,20-21,25,27,45H,4-13,16-19,22-23H2,2H3.

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

4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 639.79 g/mol, XLogP of 8.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclodecyl-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[2-(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).