4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine

C29H34FN5O2 — CID 167596151

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

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine (PubChem CID 167596151) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine
• PubChem CID: 167596151
• Molecular Formula: C29H34FN5O2
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.27
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine
• SMILES: COc1ccccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F
• InChI: InChI=1S/C29H34FN5O2/c1-36-23-7-3-2-6-21(23)25-24(30)26-22(15-31-25)27(34-16-19-8-9-20(14-19)17-34)33-28(32-26)37-18-29-10-4-12-35(29)13-5-11-29/h2-3,6-7,15,19-20H,4-5,8-14,16-18H2,1H3
• InChIKey: JCBLQZFHRDLIBZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 63.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine (CID 167596151) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine is COc1ccccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F.

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

The InChIKey is JCBLQZFHRDLIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-36-23-7-3-2-6-21(23)25-24(30)26-22(15-31-25)27(34-16-19-8-9-20(14-19)17-34)33-28(32-26)37-18-29-10-4-12-35(29)13-5-11-29/h2-3,6-7,15,19-20H,4-5,8-14,16-18H2,1H3.

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

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine has a molecular weight of 503.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(2-methoxyphenyl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167596151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).