4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C35H35FN6O3 — CID 167301135

About 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 167301135) has the molecular formula C35H35FN6O3 and a molecular weight of 606.70 g/mol. Its IUPAC name is 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 167301135
• Molecular Formula: C35H35FN6O3
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.28
• IUPAC Name: 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C5CCOC5C6)nc4c3F)c12
• InChI: InChI=1S/C35H35FN6O3/c1-2-20-5-3-6-21-13-24(43)14-25(29(20)21)31-30(36)32-26(16-37-31)33(41-17-22-7-8-23(18-41)38-22)40-34(39-32)45-19-35-10-4-11-42(35)27-9-12-44-28(27)15-35/h1,3,5-6,13-14,16,22-23,27-28,38,43H,4,7-12,15,17-19H2
• InChIKey: HZHCHXZSMWIKDR-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 167301135) is 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5C5CCOC5C6)nc4c3F)c12.

What is the InChIKey of 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is HZHCHXZSMWIKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O3/c1-2-20-5-3-6-21-13-24(43)14-25(29(20)21)31-30(36)32-26(16-37-31)33(41-17-22-7-8-23(18-41)38-22)40-34(39-32)45-19-35-10-4-11-42(35)27-9-12-44-28(27)15-35/h1,3,5-6,13-14,16,22-23,27-28,38,43H,4,7-12,15,17-19H2.

What are the key properties of 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 606.70 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2,3,3a,5,6,7,8,8a-octahydrofuro[2,3-b]pyrrolizin-7a-ylmethoxy)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 167301135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).