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

C45H57N11O4 — CID 167020425

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

tert-butyl (1R,3S,5S)-1-methyl-3-[[7-[[5-methyl-1-[5-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167020425) has the molecular formula C45H57N11O4 and a molecular weight of 816.02 g/mol. Its IUPAC name is tert-butyl (1R,3S,5S)-1-methyl-3-[[7-[[5-methyl-1-[5-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,3S,5S)-1-methyl-3-[[7-[[5-methyl-1-[5-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 167020425
• Molecular Formula: C45H57N11O4
• Molecular Weight: 816.02 g/mol
• Exact Mass: 815.46
• IUPAC Name: tert-butyl (1R,3S,5S)-1-methyl-3-[[7-[[5-methyl-1-[5-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: Cc1cc(Nc2cc3ncccc3c(N[C@H]3C[C@@H]4CC[C@](C)(C3)N4C(=O)OC(C)(C)C)n2)nn1-c1cnc(NC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cccnc12
• InChI: InChI=1S/C45H57N11O4/c1-26-19-37(51-36-23-34-32(11-9-17-46-34)40(52-36)50-28-22-31-15-16-45(8,24-28)55(31)42(58)60-44(5,6)7)53-56(26)35-25-48-39(33-12-10-18-47-38(33)35)49-27-20-29-13-14-30(21-27)54(29)41(57)59-43(2,3)4/h9-12,17-19,23,25,27-31H,13-16,20-22,24H2,1-8H3,(H,48,49)(H2,50,51,52,53)/t27?,28-,29-,30+,31-,45+/m0/s1
• InChIKey: BGIOQADYFBNIFL-DTQUPNPTSA-N
• XLogP: 8.89
• TPSA: 164.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.02
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1R,3S,5S)-1-methyl-3-[[7-[[5-methyl-1-[5-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 167020425) is tert-butyl (1R,3S,5S)-1-methyl-3-[[7-[[5-methyl-1-[5-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (1R,3S,5S)-1-methyl-3-[[7-[[5-methyl-1-[5-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(Nc2cc3ncccc3c(N[C@H]3C[C@@H]4CC[C@](C)(C3)N4C(=O)OC(C)(C)C)n2)nn1-c1cnc(NC2C[C@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c2cccnc12.

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

The InChIKey is BGIOQADYFBNIFL-DTQUPNPTSA-N. The full InChI is InChI=1S/C45H57N11O4/c1-26-19-37(51-36-23-34-32(11-9-17-46-34)40(52-36)50-28-22-31-15-16-45(8,24-28)55(31)42(58)60-44(5,6)7)53-56(26)35-25-48-39(33-12-10-18-47-38(33)35)49-27-20-29-13-14-30(21-27)54(29)41(57)59-43(2,3)4/h9-12,17-19,23,25,27-31H,13-16,20-22,24H2,1-8H3,(H,48,49)(H2,50,51,52,53)/t27?,28-,29-,30+,31-,45+/m0/s1.

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

tert-butyl (1R,3S,5S)-1-methyl-3-[[7-[[5-methyl-1-[5-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 816.02 g/mol, XLogP of 8.89, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,3S,5S)-1-methyl-3-[[7-[[5-methyl-1-[5-[[(1S,5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167020425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).