9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol

C34H36F2N6O2 — CID 171477290

About 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol

9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol (PubChem CID 171477290) has the molecular formula C34H36F2N6O2 and a molecular weight of 598.70 g/mol. Its IUPAC name is 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol.

Molecular Properties

• Compound Name: 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol
• PubChem CID: 171477290
• Molecular Formula: C34H36F2N6O2
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• IUPAC Name: 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol
• SMILES: Oc1cc(-c2ncc3c(N4CC5CCC4CN5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c3c(ccc2c1)CCC3
• InChI: InChI=1S/C34H36F2N6O2/c35-21-13-34(9-2-10-41(34)16-21)18-44-33-39-31-27(32(40-33)42-17-22-7-8-23(42)14-37-22)15-38-30(29(31)36)26-12-24(43)11-20-6-5-19-3-1-4-25(19)28(20)26/h5-6,11-12,15,21-23,37,43H,1-4,7-10,13-14,16-18H2/t21-,22?,23?,34+/m1/s1
• InChIKey: SEMOAOQEIYQIEE-QNPSEEQMSA-N
• XLogP: 5.07
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol?

The IUPAC name of 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol (CID 171477290) is 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol.

What is the SMILES notation for 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol?

The canonical SMILES for 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol is Oc1cc(-c2ncc3c(N4CC5CCC4CN5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c3c(ccc2c1)CCC3.

What is the InChIKey of 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol?

The InChIKey is SEMOAOQEIYQIEE-QNPSEEQMSA-N. The full InChI is InChI=1S/C34H36F2N6O2/c35-21-13-34(9-2-10-41(34)16-21)18-44-33-39-31-27(32(40-33)42-17-22-7-8-23(42)14-37-22)15-38-30(29(31)36)26-12-24(43)11-20-6-5-19-3-1-4-25(19)28(20)26/h5-6,11-12,15,21-23,37,43H,1-4,7-10,13-14,16-18H2/t21-,22?,23?,34+/m1/s1.

What are the key properties of 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol?

9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol has a molecular weight of 598.70 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-2,3-dihydro-1H-cyclopenta[a]naphthalen-7-ol is sourced from PubChem (CID 171477290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).