3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol

C34H33F2N5O3 — CID 169184832

About 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol

3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol (PubChem CID 169184832) has the molecular formula C34H33F2N5O3 and a molecular weight of 597.67 g/mol. Its IUPAC name is 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol.

Molecular Properties

• Compound Name: 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol
• PubChem CID: 169184832
• Molecular Formula: C34H33F2N5O3
• Molecular Weight: 597.67 g/mol
• Exact Mass: 597.26
• IUPAC Name: 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)C6O)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C34H33F2N5O3/c1-2-23-26(35)8-7-19-13-22(42)14-24(27(19)23)29-28(36)30-25(15-37-29)32(40-16-20-5-6-21(17-40)31(20)43)39-33(38-30)44-18-34-9-3-11-41(34)12-4-10-34/h1,7-8,13-15,20-21,31,42-43H,3-6,9-12,16-18H2
• InChIKey: GALGDNZMXVQSOF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 94.84 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	597.67
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol?

The IUPAC name of 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol (CID 169184832) is 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol.

What is the SMILES notation for 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol?

The canonical SMILES for 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)C6O)nc(OCC56CCCN5CCC6)nc4c3F)c12.

What is the InChIKey of 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol?

The InChIKey is GALGDNZMXVQSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2N5O3/c1-2-23-26(35)8-7-19-13-22(42)14-24(27(19)23)29-28(36)30-25(15-37-29)32(40-16-20-5-6-21(17-40)31(20)43)39-33(38-30)44-18-34-9-3-11-41(34)12-4-10-34/h1,7-8,13-15,20-21,31,42-43H,3-6,9-12,16-18H2.

What are the key properties of 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol?

3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol has a molecular weight of 597.67 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-ol is sourced from PubChem (CID 169184832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).