tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C33H36N6O3 — CID 150942225

About tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 150942225) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 150942225
• Molecular Formula: C33H36N6O3
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.28
• IUPAC Name: tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: Cc1ccc2[nH]ncc2c1-c1cc(OCc2ccccn2)cc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c1C#N
• InChI: InChI=1S/C33H36N6O3/c1-22-8-9-28-27(18-36-37-28)30(22)25-15-24(41-19-23-7-5-6-12-35-23)16-29(26(25)17-34)38-13-10-33(11-14-38)20-39(21-33)31(40)42-32(2,3)4/h5-9,12,15-16,18H,10-11,13-14,19-21H2,1-4H3,(H,36,37)
• InChIKey: LIHIQRMATIEHEZ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 107.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 150942225) is tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is Cc1ccc2[nH]ncc2c1-c1cc(OCc2ccccn2)cc(N2CCC3(CC2)CN(C(=O)OC(C)(C)C)C3)c1C#N.

What is the InChIKey of tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is LIHIQRMATIEHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c1-22-8-9-28-27(18-36-37-28)30(22)25-15-24(41-19-23-7-5-6-12-35-23)16-29(26(25)17-34)38-13-10-33(11-14-38)20-39(21-33)31(40)42-32(2,3)4/h5-9,12,15-16,18H,10-11,13-14,19-21H2,1-4H3,(H,36,37).

What are the key properties of tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 564.69 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[2-cyano-3-(5-methyl-1H-indazol-4-yl)-5-(pyridin-2-ylmethoxy)phenyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 150942225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).