tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate

C44H53N11O4+2 — CID 163249367

About tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate

tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate (PubChem CID 163249367) has the molecular formula C44H53N11O4+2 and a molecular weight of 799.98 g/mol. Its IUPAC name is tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate
• PubChem CID: 163249367
• Molecular Formula: C44H53N11O4+2
• Molecular Weight: 799.98 g/mol
• Exact Mass: 799.43
• IUPAC Name: tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate
• SMILES: Cc1cc(Nc2cc3ncccc3c(N[C@@H]3CC4=[N+](C(=O)OC(C)(C)C)[C@@H](CC4)C3)n2)nn1-c1cnc(N[C@@H]2CC3=[N+](C(=O)OC(C)(C)C)[C@@H](CC3)C2)c2cccnc12
• InChI: InChI=1S/C44H53N11O4/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/h8-11,16-18,23-24,26-28,30H,12-15,19-22H2,1-7H3,(H,47,48)(H2,49,50,51,52)/q+2/t26-,27-,28-,30-/m0/s1
• InChIKey: RBFBRUJNLOUNQP-NUISNXNRSA-N
• XLogP: 8.06
• TPSA: 164.09 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	799.98
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate (CID 163249367) is tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate.

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

The canonical SMILES for tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate is Cc1cc(Nc2cc3ncccc3c(N[C@@H]3CC4=[N+](C(=O)OC(C)(C)C)[C@@H](CC4)C3)n2)nn1-c1cnc(N[C@@H]2CC3=[N+](C(=O)OC(C)(C)C)[C@@H](CC3)C2)c2cccnc12.

What is the InChIKey of tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate?

The InChIKey is RBFBRUJNLOUNQP-NUISNXNRSA-N. The full InChI is InChI=1S/C44H53N11O4/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/h8-11,16-18,23-24,26-28,30H,12-15,19-22H2,1-7H3,(H,47,48)(H2,49,50,51,52)/q+2/t26-,27-,28-,30-/m0/s1.

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

tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate has a molecular weight of 799.98 g/mol, XLogP of 8.06, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5S)-3-[[7-[[5-methyl-1-[5-[[(3S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azoniabicyclo[3.2.1]oct-1(8)-en-3-yl]amino]-1,6-naphthyridin-8-yl]pyrazol-3-yl]amino]-1,6-naphthyridin-5-yl]amino]-8-azoniabicyclo[3.2.1]oct-1(8)-ene-8-carboxylate is sourced from PubChem (CID 163249367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).