tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

C32H41N5O4 — CID 67960025

IUPACtert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc(C5(C)CC5)cc34)n2)C1
InChIInChI=1S/C32H41N5O4/c1-30(2,3)41-29(38)36-15-14-32(12-13-32)25(20-36)40-26-19-33-18-23(34-26)28-22-17-21(31(4)10-11-31)8-9-24(22)37(35-28)27-7-5-6-16-39-27/h8-9,17-19,25,27H,5-7,10-16,20H2,1-4H3/t25-,27?/m0/s1
InChIKeyXFGMERWCBGBLLM-PVCWFJFTSA-N
MW559.71 g/mol
LogP6.41
Rot. Bonds5

About tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67960025) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67960025
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Nametert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc(C5(C)CC5)cc34)n2)C1
InChIInChI=1S/C32H41N5O4/c1-30(2,3)41-29(38)36-15-14-32(12-13-32)25(20-36)40-26-19-33-18-23(34-26)28-22-17-21(31(4)10-11-31)8-9-24(22)37(35-28)27-7-5-6-16-39-27/h8-9,17-19,25,27H,5-7,10-16,20H2,1-4H3/t25-,27?/m0/s1
InChIKeyXFGMERWCBGBLLM-PVCWFJFTSA-N
XLogP6.41
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.71
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 67960025) is tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC2)[C@@H](Oc2cncc(-c3nn(C4CCCCO4)c4ccc(C5(C)CC5)cc34)n2)C1.
What is the InChIKey of tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is XFGMERWCBGBLLM-PVCWFJFTSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-30(2,3)41-29(38)36-15-14-32(12-13-32)25(20-36)40-26-19-33-18-23(34-26)28-22-17-21(31(4)10-11-31)8-9-24(22)37(35-28)27-7-5-6-16-39-27/h8-9,17-19,25,27H,5-7,10-16,20H2,1-4H3/t25-,27?/m0/s1.
What are the key properties of tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 559.71 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (8R)-8-[6-[5-(1-methylcyclopropyl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67960025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).