4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

C31H35F3N6O2 — CID 175812711

About 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 175812711) has the molecular formula C31H35F3N6O2 and a molecular weight of 583.67 g/mol. Its IUPAC name is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 175812711
• Molecular Formula: C31H35F3N6O2
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.30
• IUPAC Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• SMILES: [2H]C([2H])(Oc1nc2c(c(N3CC4CCC3CN4)n1)CCN(c1cc(O)cc3ccc(F)c(F)c13)C2)[C@@]12CCCN1C[C@]([2H])(F)C2
• InChI: InChI=1S/C31H35F3N6O2/c32-19-12-31(7-1-8-39(31)14-19)17-42-30-36-25-16-38(26-11-22(41)10-18-2-5-24(33)28(34)27(18)26)9-6-23(25)29(37-30)40-15-20-3-4-21(40)13-35-20/h2,5,10-11,19-21,35,41H,1,3-4,6-9,12-17H2/t19-,20?,21?,31+/m1/s1/i17D2,19D
• InChIKey: WKGAQPISSLMOBX-SPIDNYPWSA-N
• XLogP: 4.07
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 175812711) is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is [2H]C([2H])(Oc1nc2c(c(N3CC4CCC3CN4)n1)CCN(c1cc(O)cc3ccc(F)c(F)c13)C2)[C@@]12CCCN1C[C@]([2H])(F)C2.

What is the InChIKey of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The InChIKey is WKGAQPISSLMOBX-SPIDNYPWSA-N. The full InChI is InChI=1S/C31H35F3N6O2/c32-19-12-31(7-1-8-39(31)14-19)17-42-30-36-25-16-38(26-11-22(41)10-18-2-5-24(33)28(34)27(18)26)9-6-23(25)29(37-30)40-15-20-3-4-21(40)13-35-20/h2,5,10-11,19-21,35,41H,1,3-4,6-9,12-17H2/t19-,20?,21?,31+/m1/s1/i17D2,19D.

What are the key properties of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 583.67 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-6-deuterio-6-fluoro-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 175812711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).