[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol

C39H47F2N5O4 — CID 174273844

About [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol

[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol (PubChem CID 174273844) has the molecular formula C39H47F2N5O4 and a molecular weight of 687.83 g/mol. Its IUPAC name is [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol
• PubChem CID: 174273844
• Molecular Formula: C39H47F2N5O4
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.36
• IUPAC Name: [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OCC5(CN6CCC(F)(CO)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C39H47F2N5O4/c1-3-27-5-4-6-28-16-29(50-24-48-2)17-30(32(27)28)34-33(40)35-31(18-42-34)36(46-19-25-7-8-26(15-25)20-46)44-37(43-35)49-23-38(9-10-38)21-45-13-11-39(41,22-47)12-14-45/h4-6,16-18,25-26,47H,3,7-15,19-24H2,1-2H3
• InChIKey: NKARVGDPZNDXDK-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol?

The IUPAC name of [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol (CID 174273844) is [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol.

What is the SMILES notation for [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol?

The canonical SMILES for [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C6)C5)nc(OCC5(CN6CCC(F)(CO)CC6)CC5)nc4c3F)c12.

What is the InChIKey of [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol?

The InChIKey is NKARVGDPZNDXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F2N5O4/c1-3-27-5-4-6-28-16-29(50-24-48-2)17-30(32(27)28)34-33(40)35-31(18-42-34)36(46-19-25-7-8-26(15-25)20-46)44-37(43-35)49-23-38(9-10-38)21-45-13-11-39(41,22-47)12-14-45/h4-6,16-18,25-26,47H,3,7-15,19-24H2,1-2H3.

What are the key properties of [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol?

[1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol has a molecular weight of 687.83 g/mol, XLogP of 6.72, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[1-[[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-4-fluoropiperidin-4-yl]methanol is sourced from PubChem (CID 174273844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).