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

C27H28N6O3 — CID 170351217

IUPAC2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(N2CC3(CN(c4ccc5nnc(-c6ccccc6O)cc5c4)C3)C2)cn1
InChIInChI=1S/C27H28N6O3/c1-17(2)25(26(35)36)33-12-20(11-28-33)32-15-27(16-32)13-31(14-27)19-7-8-22-18(9-19)10-23(30-29-22)21-5-3-4-6-24(21)34/h3-12,17,25,34H,13-16H2,1-2H3,(H,35,36)
InChIKeyQHBAFHIJGGZTTE-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.81
Rot. Bonds6

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

2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid (PubChem CID 170351217) has the molecular formula C27H28N6O3 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid
PubChem CID170351217
Molecular FormulaC27H28N6O3
Molecular Weight484.56 g/mol
Exact Mass484.22
IUPAC Name2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1cc(N2CC3(CN(c4ccc5nnc(-c6ccccc6O)cc5c4)C3)C2)cn1
InChIInChI=1S/C27H28N6O3/c1-17(2)25(26(35)36)33-12-20(11-28-33)32-15-27(16-32)13-31(14-27)19-7-8-22-18(9-19)10-23(30-29-22)21-5-3-4-6-24(21)34/h3-12,17,25,34H,13-16H2,1-2H3,(H,35,36)
InChIKeyQHBAFHIJGGZTTE-UHFFFAOYSA-N
XLogP3.81
TPSA107.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid (CID 170351217) is 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1cc(N2CC3(CN(c4ccc5nnc(-c6ccccc6O)cc5c4)C3)C2)cn1.
What is the InChIKey of 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid?
The InChIKey is QHBAFHIJGGZTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O3/c1-17(2)25(26(35)36)33-12-20(11-28-33)32-15-27(16-32)13-31(14-27)19-7-8-22-18(9-19)10-23(30-29-22)21-5-3-4-6-24(21)34/h3-12,17,25,34H,13-16H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid?
2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid has a molecular weight of 484.56 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-6-yl]-2,6-diazaspiro[3.3]heptan-2-yl]pyrazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170351217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).