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

C28H34BrN5O4 — CID 67959956

IUPACbutyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC2)C(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)C1
InChIInChI=1S/C28H34BrN5O4/c1-2-3-13-37-27(35)33-12-11-28(9-10-28)23(18-33)38-24-17-30-16-21(31-24)26-20-15-19(29)7-8-22(20)34(32-26)25-6-4-5-14-36-25/h7-8,15-17,23,25H,2-6,9-14,18H2,1H3
InChIKeyOQMJPYMRXWUMMK-UHFFFAOYSA-N
MW584.52 g/mol
LogP6.12
Rot. Bonds7

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

butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 67959956) has the molecular formula C28H34BrN5O4 and a molecular weight of 584.52 g/mol. Its IUPAC name is butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Namebutyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID67959956
Molecular FormulaC28H34BrN5O4
Molecular Weight584.52 g/mol
Exact Mass583.18
IUPAC Namebutyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate
SMILESCCCCOC(=O)N1CCC2(CC2)C(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)C1
InChIInChI=1S/C28H34BrN5O4/c1-2-3-13-37-27(35)33-12-11-28(9-10-28)23(18-33)38-24-17-30-16-21(31-24)26-20-15-19(29)7-8-22(20)34(32-26)25-6-4-5-14-36-25/h7-8,15-17,23,25H,2-6,9-14,18H2,1H3
InChIKeyOQMJPYMRXWUMMK-UHFFFAOYSA-N
XLogP6.12
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate (CID 67959956) is butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is CCCCOC(=O)N1CCC2(CC2)C(Oc2cncc(-c3nn(C4CCCCO4)c4ccc(Br)cc34)n2)C1.
What is the InChIKey of butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is OQMJPYMRXWUMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34BrN5O4/c1-2-3-13-37-27(35)33-12-11-28(9-10-28)23(18-33)38-24-17-30-16-21(31-24)26-20-15-19(29)7-8-22(20)34(32-26)25-6-4-5-14-36-25/h7-8,15-17,23,25H,2-6,9-14,18H2,1H3.
What are the key properties of butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate?
butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 584.52 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 8-[6-[5-bromo-1-(oxan-2-yl)indazol-3-yl]pyrazin-2-yl]oxy-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 67959956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).