tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C32H36FN5O4 — CID 164521914

About tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164521914) has the molecular formula C32H36FN5O4 and a molecular weight of 573.67 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 164521914
• Molecular Formula: C32H36FN5O4
• Molecular Weight: 573.67 g/mol
• Exact Mass: 573.28
• IUPAC Name: tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)ncnc4c3F)c12
• InChI: InChI=1S/C32H36FN5O4/c1-6-19-8-7-9-20-12-23(41-18-40-5)13-24(26(19)20)28-27(33)29-25(14-34-28)30(36-17-35-29)37-15-21-10-11-22(16-37)38(21)31(39)42-32(2,3)4/h7-9,12-14,17,21-22H,6,10-11,15-16,18H2,1-5H3/t21-,22+
• InChIKey: HBIAUQOJNDRRCP-SZPZYZBQSA-N
• XLogP: 6.12
• TPSA: 89.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 164521914) is tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)ncnc4c3F)c12.

What is the InChIKey of tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HBIAUQOJNDRRCP-SZPZYZBQSA-N. The full InChI is InChI=1S/C32H36FN5O4/c1-6-19-8-7-9-20-12-23(41-18-40-5)13-24(26(19)20)28-27(33)29-25(14-34-28)30(36-17-35-29)37-15-21-10-11-22(16-37)38(21)31(39)42-32(2,3)4/h7-9,12-14,17,21-22H,6,10-11,15-16,18H2,1-5H3/t21-,22+.

What are the key properties of tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 573.67 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164521914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).