4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine

C37H40F4N6O3 — CID 156645839

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine (PubChem CID 156645839) has the molecular formula C37H40F4N6O3 and a molecular weight of 692.76 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine
• PubChem CID: 156645839
• Molecular Formula: C37H40F4N6O3
• Molecular Weight: 692.76 g/mol
• Exact Mass: 692.31
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine
• SMILES: COC(c1ccc(OCc2ccccc2)cc1-c1ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F)C(F)(F)F
• InChI: InChI=1S/C37H40F4N6O3/c1-48-33(37(39,40)41)27-12-11-26(49-21-23-7-3-2-4-8-23)17-28(27)31-30(38)32-29(18-42-31)34(46-19-24-9-10-25(20-46)43-24)45-35(44-32)50-22-36-13-5-15-47(36)16-6-14-36/h2-4,7-8,11-12,17-18,24-25,33,43H,5-6,9-10,13-16,19-22H2,1H3
• InChIKey: BRJBNULHYQDJFD-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 84.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.76
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine (CID 156645839) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine is COC(c1ccc(OCc2ccccc2)cc1-c1ncc2c(N3CC4CCC(C3)N4)nc(OCC34CCCN3CCC4)nc2c1F)C(F)(F)F.

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

The InChIKey is BRJBNULHYQDJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F4N6O3/c1-48-33(37(39,40)41)27-12-11-26(49-21-23-7-3-2-4-8-23)17-28(27)31-30(38)32-29(18-42-31)34(46-19-24-9-10-25(20-46)43-24)45-35(44-32)50-22-36-13-5-15-47(36)16-6-14-36/h2-4,7-8,11-12,17-18,24-25,33,43H,5-6,9-10,13-16,19-22H2,1H3.

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

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine has a molecular weight of 692.76 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[5-phenylmethoxy-2-(2,2,2-trifluoro-1-methoxyethyl)phenyl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 156645839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).