tert-butyl 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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

C37H46FN5O7 — CID 169000695

About tert-butyl 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 169000695) has the molecular formula C37H46FN5O7 and a molecular weight of 691.80 g/mol. Its IUPAC name is tert-butyl 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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: 169000695
• Molecular Formula: C37H46FN5O7
• Molecular Weight: 691.80 g/mol
• Exact Mass: 691.34
• IUPAC Name: tert-butyl 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(O[C@H](C)C(OC)OC)nc4c3F)c12
• InChI: InChI=1S/C37H46FN5O7/c1-9-22-11-10-12-23-15-26(48-20-45-6)16-27(29(22)23)31-30(38)32-28(17-39-31)33(41-35(40-32)49-21(2)34(46-7)47-8)42-18-24-13-14-25(19-42)43(24)36(44)50-37(3,4)5/h10-12,15-17,21,24-25,34H,9,13-14,18-20H2,1-8H3/t21-,24?,25?/m1/s1
• InChIKey: FVSDIJFSNFODLR-BURHJUHKSA-N
• XLogP: 6.50
• TPSA: 117.60 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.80
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 169000695) is tert-butyl 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(O[C@H](C)C(OC)OC)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 FVSDIJFSNFODLR-BURHJUHKSA-N. The full InChI is InChI=1S/C37H46FN5O7/c1-9-22-11-10-12-23-15-26(48-20-45-6)16-27(29(22)23)31-30(38)32-28(17-39-31)33(41-35(40-32)49-21(2)34(46-7)47-8)42-18-24-13-14-25(19-42)43(24)36(44)50-37(3,4)5/h10-12,15-17,21,24-25,34H,9,13-14,18-20H2,1-8H3/t21-,24?,25?/m1/s1.

What are the key properties of tert-butyl 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 691.80 g/mol, XLogP of 6.50, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[(2R)-1,1-dimethoxypropan-2-yl]oxy-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 169000695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).