[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate

C36H39ClFN5O3 — CID 167537362

About [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate

[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate (PubChem CID 167537362) has the molecular formula C36H39ClFN5O3 and a molecular weight of 644.19 g/mol. Its IUPAC name is [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate.

Molecular Properties

• Compound Name: [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate
• PubChem CID: 167537362
• Molecular Formula: C36H39ClFN5O3
• Molecular Weight: 644.19 g/mol
• Exact Mass: 643.27
• IUPAC Name: [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate
• SMILES: CCC(=O)OC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C5)C4)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12
• InChI: InChI=1S/C36H39ClFN5O3/c1-2-29(44)45-20-25-12-14-36(13-5-15-43(25)36)21-46-35-40-33-27(34(41-35)42-18-22-10-11-23(16-22)19-42)17-39-32(31(33)38)26-8-3-6-24-7-4-9-28(37)30(24)26/h3-4,6-9,17,22-23,25H,2,5,10-16,18-21H2,1H3/t22?,23?,25-,36-/m1/s1
• InChIKey: HYCKYKMESCODCK-FSQWBMCDSA-N
• XLogP: 7.20
• TPSA: 80.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.19
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate?

The IUPAC name of [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate (CID 167537362) is [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate.

What is the SMILES notation for [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate?

The canonical SMILES for [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate is CCC(=O)OC[C@H]1CC[C@@]2(COc3nc(N4CC5CCC(C5)C4)c4cnc(-c5cccc6cccc(Cl)c56)c(F)c4n3)CCCN12.

What is the InChIKey of [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate?

The InChIKey is HYCKYKMESCODCK-FSQWBMCDSA-N. The full InChI is InChI=1S/C36H39ClFN5O3/c1-2-29(44)45-20-25-12-14-36(13-5-15-43(25)36)21-46-35-40-33-27(34(41-35)42-18-22-10-11-23(16-22)19-42)17-39-32(31(33)38)26-8-3-6-24-7-4-9-28(37)30(24)26/h3-4,6-9,17,22-23,25H,2,5,10-16,18-21H2,1H3/t22?,23?,25-,36-/m1/s1.

What are the key properties of [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate?

[(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate has a molecular weight of 644.19 g/mol, XLogP of 7.20, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,8R)-8-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl propanoate is sourced from PubChem (CID 167537362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).