(1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium

C60H72N17O4+ — CID 157282506

About (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium

(1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium (PubChem CID 157282506) has the molecular formula C60H72N17O4+ and a molecular weight of 1095.35 g/mol. Its IUPAC name is (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium.

Molecular Properties

• Compound Name: (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium
• PubChem CID: 157282506
• Molecular Formula: C60H72N17O4+
• Molecular Weight: 1095.35 g/mol
• Exact Mass: 1094.59
• IUPAC Name: (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium
• SMILES: CC[N+](CC)(CC)Cc1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12.Cc1cc(Nc2ncnn3ccc(CN4[C@@H]5CC[C@H]4CC(O)C5)c23)ccc1Oc1ccn2ncnc2c1.OC1C[C@H]2CC[C@@H](C1)N2
• InChI: InChI=1S/C27H28N8O2.C26H31N8O.C7H13NO/c1-17-10-19(2-5-24(17)37-23-7-9-34-25(13-23)28-15-30-34)32-27-26-18(6-8-35(26)31-16-29-27)14-33-20-3-4-21(33)12-22(36)11-20;1-5-34(6-2,7-3)16-20-10-12-33-25(20)26(28-18-30-33)31-21-8-9-23(19(4)14-21)35-22-11-13-32-24(15-22)27-17-29-32;9-7-3-5-1-2-6(4-7)8-5/h2,5-10,13,15-16,20-22,36H,3-4,11-12,14H2,1H3,(H,29,31,32);8-15,17-18H,5-7,16H2,1-4H3,(H,28,30,31);5-9H,1-4H2/q;+1;/t20-,21+,22?;;5-,6+,7?
• InChIKey: PTDMLEZDFXEHFW-XZASXQOESA-N
• XLogP: 9.36
• TPSA: 219.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1095.35
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium?

The IUPAC name of (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium (CID 157282506) is (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium.

What is the SMILES notation for (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium?

The canonical SMILES for (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium is CC[N+](CC)(CC)Cc1ccn2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c12.Cc1cc(Nc2ncnn3ccc(CN4[C@@H]5CC[C@H]4CC(O)C5)c23)ccc1Oc1ccn2ncnc2c1.OC1C[C@H]2CC[C@@H](C1)N2.

What is the InChIKey of (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium?

The InChIKey is PTDMLEZDFXEHFW-XZASXQOESA-N. The full InChI is InChI=1S/C27H28N8O2.C26H31N8O.C7H13NO/c1-17-10-19(2-5-24(17)37-23-7-9-34-25(13-23)28-15-30-34)32-27-26-18(6-8-35(26)31-16-29-27)14-33-20-3-4-21(33)12-22(36)11-20;1-5-34(6-2,7-3)16-20-10-12-33-25(20)26(28-18-30-33)31-21-8-9-23(19(4)14-21)35-22-11-13-32-24(15-22)27-17-29-32;9-7-3-5-1-2-6(4-7)8-5/h2,5-10,13,15-16,20-22,36H,3-4,11-12,14H2,1H3,(H,29,31,32);8-15,17-18H,5-7,16H2,1-4H3,(H,28,30,31);5-9H,1-4H2/q;+1;/t20-,21+,22?;;5-,6+,7?.

What are the key properties of (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium?

(1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium has a molecular weight of 1095.35 g/mol, XLogP of 9.36, 15 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-8-azabicyclo[3.2.1]octan-3-ol;(1R,5S)-8-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-ol;triethyl-[[4-[3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]azanium is sourced from PubChem (CID 157282506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).