2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid

C26H27N7O3 — CID 170351296

IUPAC2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(N2CC3(CN(c4ccc5cc(-c6ccccc6O)nnc5c4)C3)C2)nn1
InChIInChI=1S/C26H27N7O3/c1-16(2)24(25(35)36)33-11-23(29-30-33)32-14-26(15-32)12-31(13-26)18-8-7-17-9-21(28-27-20(17)10-18)19-5-3-4-6-22(19)34/h3-11,16,24,34H,12-15H2,1-2H3,(H,35,36)
InChIKeyUPLCDAAJXIJJPI-UHFFFAOYSA-N
MW485.55 g/mol
LogP3.20
Rot. Bonds6

About 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid

2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170351296) has the molecular formula C26H27N7O3 and a molecular weight of 485.55 g/mol. Its IUPAC name is 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid
PubChem CID170351296
Molecular FormulaC26H27N7O3
Molecular Weight485.55 g/mol
Exact Mass485.22
IUPAC Name2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(N2CC3(CN(c4ccc5cc(-c6ccccc6O)nnc5c4)C3)C2)nn1
InChIInChI=1S/C26H27N7O3/c1-16(2)24(25(35)36)33-11-23(29-30-33)32-14-26(15-32)12-31(13-26)18-8-7-17-9-21(28-27-20(17)10-18)19-5-3-4-6-22(19)34/h3-11,16,24,34H,12-15H2,1-2H3,(H,35,36)
InChIKeyUPLCDAAJXIJJPI-UHFFFAOYSA-N
XLogP3.20
TPSA120.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.55
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid (CID 170351296) is 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1cc(N2CC3(CN(c4ccc5cc(-c6ccccc6O)nnc5c4)C3)C2)nn1.
What is the InChIKey of 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is UPLCDAAJXIJJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O3/c1-16(2)24(25(35)36)33-11-23(29-30-33)32-14-26(15-32)12-31(13-26)18-8-7-17-9-21(28-27-20(17)10-18)19-5-3-4-6-22(19)34/h3-11,16,24,34H,12-15H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid?
2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 485.55 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]-2,6-diazaspiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170351296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).