propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate

C29H39N5O3 — CID 154463705

About propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate

propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate (PubChem CID 154463705) has the molecular formula C29H39N5O3 and a molecular weight of 505.66 g/mol. Its IUPAC name is propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate
• PubChem CID: 154463705
• Molecular Formula: C29H39N5O3
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.31
• IUPAC Name: propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate
• SMILES: CC(C)OC(=O)C(C)c1ccc2c(c1)c(-c1cncc(O[C@H]3CNCCC34CC4C(C)(C)C)n1)nn2C
• InChI: InChI=1S/C29H39N5O3/c1-17(2)36-27(35)18(3)19-8-9-22-20(12-19)26(33-34(22)7)21-14-31-16-25(32-21)37-24-15-30-11-10-29(24)13-23(29)28(4,5)6/h8-9,12,14,16-18,23-24,30H,10-11,13,15H2,1-7H3/t18?,23?,24-,29?/m0/s1
• InChIKey: CIXHGDHLDWOZPZ-WMUGPFPISA-N
• XLogP: 4.88
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate?

The IUPAC name of propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate (CID 154463705) is propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate.

What is the SMILES notation for propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate?

The canonical SMILES for propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate is CC(C)OC(=O)C(C)c1ccc2c(c1)c(-c1cncc(O[C@H]3CNCCC34CC4C(C)(C)C)n1)nn2C.

What is the InChIKey of propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate?

The InChIKey is CIXHGDHLDWOZPZ-WMUGPFPISA-N. The full InChI is InChI=1S/C29H39N5O3/c1-17(2)36-27(35)18(3)19-8-9-22-20(12-19)26(33-34(22)7)21-14-31-16-25(32-21)37-24-15-30-11-10-29(24)13-23(29)28(4,5)6/h8-9,12,14,16-18,23-24,30H,10-11,13,15H2,1-7H3/t18?,23?,24-,29?/m0/s1.

What are the key properties of propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate?

propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate has a molecular weight of 505.66 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[3-[6-[[(4R)-2-tert-butyl-6-azaspiro[2.5]octan-4-yl]oxy]pyrazin-2-yl]-1-methylindazol-5-yl]propanoate is sourced from PubChem (CID 154463705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).