4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol

C36H40F2N6O2 — CID 167300980

About 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol

4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol (PubChem CID 167300980) has the molecular formula C36H40F2N6O2 and a molecular weight of 626.75 g/mol. Its IUPAC name is 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol
• PubChem CID: 167300980
• Molecular Formula: C36H40F2N6O2
• Molecular Weight: 626.75 g/mol
• Exact Mass: 626.32
• IUPAC Name: 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5[C@H]5CCC[C@@]5(F)C6)nc4c3F)c12
• InChI: InChI=1S/C36H40F2N6O2/c1-2-21-6-3-7-22-14-25(45)15-26(29(21)22)31-30(37)32-27(16-39-31)33(43-17-23-9-10-24(18-43)40-23)42-34(41-32)46-20-35-11-5-13-44(35)28-8-4-12-36(28,38)19-35/h3,6-7,14-16,23-24,28,40,45H,2,4-5,8-13,17-20H2,1H3/t23?,24?,28-,35+,36+/m0/s1
• InChIKey: UEMNUBQCWTZSID-ZSLFMFHYSA-N
• XLogP: 6.07
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.75
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol?

The IUPAC name of 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol (CID 167300980) is 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol.

What is the SMILES notation for 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol?

The canonical SMILES for 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5[C@H]5CCC[C@@]5(F)C6)nc4c3F)c12.

What is the InChIKey of 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol?

The InChIKey is UEMNUBQCWTZSID-ZSLFMFHYSA-N. The full InChI is InChI=1S/C36H40F2N6O2/c1-2-21-6-3-7-22-14-25(45)15-26(29(21)22)31-30(37)32-27(16-39-31)33(43-17-23-9-10-24(18-43)40-23)42-34(41-32)46-20-35-11-5-13-44(35)28-8-4-12-36(28,38)19-35/h3,6-7,14-16,23-24,28,40,45H,2,4-5,8-13,17-20H2,1H3/t23?,24?,28-,35+,36+/m0/s1.

What are the key properties of 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol?

4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol has a molecular weight of 626.75 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[(3aS,7aR,8aR)-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-ethylnaphthalen-2-ol is sourced from PubChem (CID 167300980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).