tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C45H57N11O3 — CID 164998861

About tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 164998861) has the molecular formula C45H57N11O3 and a molecular weight of 800.03 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 164998861
• Molecular Formula: C45H57N11O3
• Molecular Weight: 800.03 g/mol
• Exact Mass: 799.46
• IUPAC Name: tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C=C(OC(C)(C)C)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(C)n(-c4cnc(NC5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)c5cccnc45)n3)cc3ncccc13)C2
• InChI: InChI=1S/C45H57N11O3/c1-26-19-39(51-38-24-36-34(11-9-17-46-36)42(52-38)50-29-20-30-13-14-31(21-29)54(30)27(2)58-44(3,4)5)53-56(26)37-25-48-41(35-12-10-18-47-40(35)37)49-28-22-32-15-16-33(23-28)55(32)43(57)59-45(6,7)8/h9-12,17-19,24-25,28-33H,2,13-16,20-23H2,1,3-8H3,(H,48,49)(H2,50,51,52,53)/t28?,29?,30-,31+,32-,33+
• InChIKey: HYDVVMBQJZWWKM-VPVBZLPOSA-N
• XLogP: 8.85
• TPSA: 147.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.03
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 164998861) is tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is C=C(OC(C)(C)C)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(C)n(-c4cnc(NC5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)c5cccnc45)n3)cc3ncccc13)C2.

What is the InChIKey of tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is HYDVVMBQJZWWKM-VPVBZLPOSA-N. The full InChI is InChI=1S/C45H57N11O3/c1-26-19-39(51-38-24-36-34(11-9-17-46-36)42(52-38)50-29-20-30-13-14-31(21-29)54(30)27(2)58-44(3,4)5)53-56(26)37-25-48-41(35-12-10-18-47-40(35)37)49-28-22-32-15-16-33(23-28)55(32)43(57)59-45(6,7)8/h9-12,17-19,24-25,28-33H,2,13-16,20-23H2,1,3-8H3,(H,48,49)(H2,50,51,52,53)/t28?,29?,30-,31+,32-,33+.

What are the key properties of tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 800.03 g/mol, XLogP of 8.85, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5R)-3-[[8-[5-methyl-3-[[5-[[(1S,5R)-8-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-7-yl]amino]pyrazol-1-yl]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 164998861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).