4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol

C34H35F2IN6O2 — CID 167300988

About 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol

4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol (PubChem CID 167300988) has the molecular formula C34H35F2IN6O2 and a molecular weight of 724.59 g/mol. Its IUPAC name is 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol
• PubChem CID: 167300988
• Molecular Formula: C34H35F2IN6O2
• Molecular Weight: 724.59 g/mol
• Exact Mass: 724.18
• IUPAC Name: 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol
• SMILES: Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4[C@@H]4CCC[C@]4(F)C5)nc3c2F)c2c(I)cccc2c1
• InChI: InChI=1S/C34H35F2IN6O2/c35-28-29(23-13-22(44)12-19-4-1-5-25(37)27(19)23)38-14-24-30(28)40-32(41-31(24)42-15-20-7-8-21(16-42)39-20)45-18-33-9-3-11-43(33)26-6-2-10-34(26,36)17-33/h1,4-5,12-14,20-21,26,39,44H,2-3,6-11,15-18H2/t20?,21?,26-,33+,34+/m1/s1
• InChIKey: ULTGOOHVJGMXTI-OYNVOXSLSA-N
• XLogP: 6.11
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.59
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol?

The IUPAC name of 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol (CID 167300988) is 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol is Oc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OC[C@@]45CCCN4[C@@H]4CCC[C@]4(F)C5)nc3c2F)c2c(I)cccc2c1.

What is the InChIKey of 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol?

The InChIKey is ULTGOOHVJGMXTI-OYNVOXSLSA-N. The full InChI is InChI=1S/C34H35F2IN6O2/c35-28-29(23-13-22(44)12-19-4-1-5-25(37)27(19)23)38-14-24-30(28)40-32(41-31(24)42-15-20-7-8-21(16-42)39-20)45-18-33-9-3-11-43(33)26-6-2-10-34(26,36)17-33/h1,4-5,12-14,20-21,26,39,44H,2-3,6-11,15-18H2/t20?,21?,26-,33+,34+/m1/s1.

What are the key properties of 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol?

4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol has a molecular weight of 724.59 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3aR,7aS,8aS)-8a-fluoro-1,2,3,3a,5,6,7,8-octahydrocyclopenta[b]pyrrolizin-7a-yl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-iodonaphthalen-2-ol is sourced from PubChem (CID 167300988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).