4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

C34H38FN5O — CID 167179754

About 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine

4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (PubChem CID 167179754) has the molecular formula C34H38FN5O and a molecular weight of 551.71 g/mol. Its IUPAC name is 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• PubChem CID: 167179754
• Molecular Formula: C34H38FN5O
• Molecular Weight: 551.71 g/mol
• Exact Mass: 551.31
• IUPAC Name: 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
• SMILES: C#Cc1c(F)ccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4C4C[C@H]5CC[C@@H](C4)N5)C3)c12
• InChI: InChI=1S/C34H38FN5O/c1-2-26-28(35)11-8-22-6-3-7-30(31(22)26)39-17-12-27-29(20-39)37-33(41-21-34-13-4-15-40(34)16-5-14-34)38-32(27)23-18-24-9-10-25(19-23)36-24/h1,3,6-8,11,23-25,36H,4-5,9-10,12-21H2/t23?,24-,25+
• InChIKey: PTTIJBYMUQBRKC-QILAJZQNSA-N
• XLogP: 5.32
• TPSA: 53.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.71
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The IUPAC name of 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine (CID 167179754) is 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine.

What is the SMILES notation for 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The canonical SMILES for 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is C#Cc1c(F)ccc2cccc(N3CCc4c(nc(OCC56CCCN5CCC6)nc4C4C[C@H]5CC[C@@H](C4)N5)C3)c12.

What is the InChIKey of 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

The InChIKey is PTTIJBYMUQBRKC-QILAJZQNSA-N. The full InChI is InChI=1S/C34H38FN5O/c1-2-26-28(35)11-8-22-6-3-7-30(31(22)26)39-17-12-27-29(20-39)37-33(41-21-34-13-4-15-40(34)16-5-14-34)38-32(27)23-18-24-9-10-25(19-23)36-24/h1,3,6-8,11,23-25,36H,4-5,9-10,12-21H2/t23?,24-,25+.

What are the key properties of 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine?

4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine has a molecular weight of 551.71 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 167179754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).