tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H31N9O2 — CID 175780614

About tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 175780614) has the molecular formula C26H31N9O2 and a molecular weight of 501.60 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 175780614
• Molecular Formula: C26H31N9O2
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.26
• IUPAC Name: tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CN(c1ccc(-c2ccc(-n3ccnn3)c3cn[nH]c23)nn1)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H31N9O2/c1-26(2,3)37-25(36)35-16-5-6-17(35)14-18(13-16)33(4)23-10-8-21(29-30-23)19-7-9-22(34-12-11-27-32-34)20-15-28-31-24(19)20/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,28,31)/t16-,17+,18?
• InChIKey: BBIYYNQFHPVDHW-JWTNVVGKSA-N
• XLogP: 3.97
• TPSA: 117.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 175780614) is tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(c1ccc(-c2ccc(-n3ccnn3)c3cn[nH]c23)nn1)C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is BBIYYNQFHPVDHW-JWTNVVGKSA-N. The full InChI is InChI=1S/C26H31N9O2/c1-26(2,3)37-25(36)35-16-5-6-17(35)14-18(13-16)33(4)23-10-8-21(29-30-23)19-7-9-22(34-12-11-27-32-34)20-15-28-31-24(19)20/h7-12,15-18H,5-6,13-14H2,1-4H3,(H,28,31)/t16-,17+,18?.

What are the key properties of tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 501.60 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[methyl-[6-[4-(triazol-1-yl)-1H-indazol-7-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 175780614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).