tert-butyl (1S,5R)-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

C44H55N11O4 — CID 163249368

About tert-butyl (1S,5R)-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 (1S,5R)-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 163249368) has the molecular formula C44H55N11O4 and a molecular weight of 802.00 g/mol. Its IUPAC name is tert-butyl (1S,5R)-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 (1S,5R)-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: 163249368
• Molecular Formula: C44H55N11O4
• Molecular Weight: 802.00 g/mol
• Exact Mass: 801.44
• IUPAC Name: tert-butyl (1S,5R)-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(NC3C[C@H]4CC[C@@H](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/C44H55N11O4/c1-25-18-37(50-36-23-34-32(10-8-16-45-34)40(51-36)49-27-21-30-14-15-31(22-27)54(30)42(57)59-44(5,6)7)52-55(25)35-24-47-39(33-11-9-17-46-38(33)35)48-26-19-28-12-13-29(20-26)53(28)41(56)58-43(2,3)4/h8-11,16-18,23-24,26-31H,12-15,19-22H2,1-7H3,(H,47,48)(H2,49,50,51,52)/t26?,27?,28-,29+,30-,31+
• InChIKey: LKFVCMKGTYQSQS-ZRBGJJMDSA-N
• XLogP: 8.50
• TPSA: 164.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.00
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-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 (1S,5R)-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 163249368) is tert-butyl (1S,5R)-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 (1S,5R)-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 (1S,5R)-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(NC3C[C@H]4CC[C@@H](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 (1S,5R)-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 LKFVCMKGTYQSQS-ZRBGJJMDSA-N. The full InChI is InChI=1S/C44H55N11O4/c1-25-18-37(50-36-23-34-32(10-8-16-45-34)40(51-36)49-27-21-30-14-15-31(22-27)54(30)42(57)59-44(5,6)7)52-55(25)35-24-47-39(33-11-9-17-46-38(33)35)48-26-19-28-12-13-29(20-26)53(28)41(56)58-43(2,3)4/h8-11,16-18,23-24,26-31H,12-15,19-22H2,1-7H3,(H,47,48)(H2,49,50,51,52)/t26?,27?,28-,29+,30-,31+.

What are the key properties of tert-butyl (1S,5R)-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 (1S,5R)-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 802.00 g/mol, XLogP of 8.50, 7 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-[[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 163249368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).