4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one

C28H29FN4O3 — CID 174273835

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one (PubChem CID 174273835) has the molecular formula C28H29FN4O3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
• PubChem CID: 174273835
• Molecular Formula: C28H29FN4O3
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.22
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(=O)[nH]c4c3F)c12
• InChI: InChI=1S/C28H29FN4O3/c1-3-18-5-4-6-19-10-20(36-15-35-2)11-21(23(18)19)25-24(29)26-22(12-30-25)27(32-28(34)31-26)33-13-16-7-8-17(9-16)14-33/h4-6,10-12,16-17H,3,7-9,13-15H2,1-2H3,(H,31,32,34)
• InChIKey: LMVOAIYFJOVKMN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 80.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one (CID 174273835) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one.

What is the SMILES notation for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(=O)[nH]c4c3F)c12.

What is the InChIKey of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?

The InChIKey is LMVOAIYFJOVKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O3/c1-3-18-5-4-6-19-10-20(36-15-35-2)11-21(23(18)19)25-24(29)26-22(12-30-25)27(32-28(34)31-26)33-13-16-7-8-17(9-16)14-33/h4-6,10-12,16-17H,3,7-9,13-15H2,1-2H3,(H,31,32,34).

What are the key properties of 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one?

4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one has a molecular weight of 488.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one is sourced from PubChem (CID 174273835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).