4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine

C36H48FN7O — CID 174214060

About 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 174214060) has the molecular formula C36H48FN7O and a molecular weight of 613.83 g/mol. Its IUPAC name is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine
• PubChem CID: 174214060
• Molecular Formula: C36H48FN7O
• Molecular Weight: 613.83 g/mol
• Exact Mass: 613.39
• IUPAC Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine
• SMILES: CCC1CN2CC(CC)CC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cccc5c4N(CC)CCC5)c(F)c3n2)C1
• InChI: InChI=1S/C36H48FN7O/c1-4-23-15-36(16-24(5-2)19-44(36)18-23)22-45-35-40-32-29(34(41-35)43-20-26-12-13-27(21-43)39-26)17-38-31(30(32)37)28-11-7-9-25-10-8-14-42(6-3)33(25)28/h7,9,11,17,23-24,26-27,39H,4-6,8,10,12-16,18-22H2,1-3H3/t23?,24?,26-,27+,36?
• InChIKey: ZFJVZLNLAISIAE-YMANMADJSA-N
• XLogP: 5.82
• TPSA: 69.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.83
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine?

The IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine (CID 174214060) is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine is CCC1CN2CC(CC)CC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4)c3cnc(-c4cccc5c4N(CC)CCC5)c(F)c3n2)C1.

What is the InChIKey of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine?

The InChIKey is ZFJVZLNLAISIAE-YMANMADJSA-N. The full InChI is InChI=1S/C36H48FN7O/c1-4-23-15-36(16-24(5-2)19-44(36)18-23)22-45-35-40-32-29(34(41-35)43-20-26-12-13-27(21-43)39-26)17-38-31(30(32)37)28-11-7-9-25-10-8-14-42(6-3)33(25)28/h7,9,11,17,23-24,26-27,39H,4-6,8,10,12-16,18-22H2,1-3H3/t23?,24?,26-,27+,36?.

What are the key properties of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine?

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 613.83 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-7-(1-ethyl-3,4-dihydro-2H-quinolin-8-yl)-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 174214060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).