tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

C33H41N5O5 — CID 67959788

IUPACtert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-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(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(C5=CCOCC5)cc34)n2)C1
InChIInChI=1S/C33H41N5O5/c1-32(2,3)43-31(39)37-14-13-33(11-12-33)27(21-37)42-28-20-34-19-25(35-28)30-24-18-23(22-9-16-40-17-10-22)7-8-26(24)38(36-30)29-6-4-5-15-41-29/h7-9,18-20,27,29H,4-6,10-17,21H2,1-3H3
InChIKeyZPQAZFMIDPTSSR-UHFFFAOYSA-N
MW587.72 g/mol
LogP6.16
Rot. Bonds5

About tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate

tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67959788) has the molecular formula C33H41N5O5 and a molecular weight of 587.72 g/mol. Its IUPAC name is tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67959788
Molecular FormulaC33H41N5O5
Molecular Weight587.72 g/mol
Exact Mass587.31
IUPAC Nametert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-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(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(C5=CCOCC5)cc34)n2)C1
InChIInChI=1S/C33H41N5O5/c1-32(2,3)43-31(39)37-14-13-33(11-12-33)27(21-37)42-28-20-34-19-25(35-28)30-24-18-23(22-9-16-40-17-10-22)7-8-26(24)38(36-30)29-6-4-5-15-41-29/h7-9,18-20,27,29H,4-6,10-17,21H2,1-3H3
InChIKeyZPQAZFMIDPTSSR-UHFFFAOYSA-N
XLogP6.16
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-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 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 67959788) is tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-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 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-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(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(C5=CCOCC5)cc34)n2)C1.
What is the InChIKey of tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is ZPQAZFMIDPTSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O5/c1-32(2,3)43-31(39)37-14-13-33(11-12-33)27(21-37)42-28-20-34-19-25(35-28)30-24-18-23(22-9-16-40-17-10-22)7-8-26(24)38(36-30)29-6-4-5-15-41-29/h7-9,18-20,27,29H,4-6,10-17,21H2,1-3H3.
What are the key properties of tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 587.72 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[6-[5-(3,6-dihydro-2H-pyran-4-yl)-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67959788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).