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

C28H29N5O3 — CID 170351188

IUPAC(2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1cc(C2CC3(CC(c4ccc5cc(-c6ccccc6O)nnc5c4)C3)C2)nn1
InChIInChI=1S/C28H29N5O3/c1-16(2)26(27(35)36)33-15-24(31-32-33)20-13-28(14-20)11-19(12-28)17-7-8-18-10-23(30-29-22(18)9-17)21-5-3-4-6-25(21)34/h3-10,15-16,19-20,26,34H,11-14H2,1-2H3,(H,35,36)/t19?,20?,26-,28?/m0/s1
InChIKeyXEJXXUUYBZTPTG-NJZDRCCWSA-N
MW483.57 g/mol
LogP5.32
Rot. Bonds6

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

(2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170351188) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is (2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid
PubChem CID170351188
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name(2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)n1cc(C2CC3(CC(c4ccc5cc(-c6ccccc6O)nnc5c4)C3)C2)nn1
InChIInChI=1S/C28H29N5O3/c1-16(2)26(27(35)36)33-15-24(31-32-33)20-13-28(14-20)11-19(12-28)17-7-8-18-10-23(30-29-22(18)9-17)21-5-3-4-6-25(21)34/h3-10,15-16,19-20,26,34H,11-14H2,1-2H3,(H,35,36)/t19?,20?,26-,28?/m0/s1
InChIKeyXEJXXUUYBZTPTG-NJZDRCCWSA-N
XLogP5.32
TPSA114.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid (CID 170351188) is (2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)n1cc(C2CC3(CC(c4ccc5cc(-c6ccccc6O)nnc5c4)C3)C2)nn1.
What is the InChIKey of (2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is XEJXXUUYBZTPTG-NJZDRCCWSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-16(2)26(27(35)36)33-15-24(31-32-33)20-13-28(14-20)11-19(12-28)17-7-8-18-10-23(30-29-22(18)9-17)21-5-3-4-6-25(21)34/h3-10,15-16,19-20,26,34H,11-14H2,1-2H3,(H,35,36)/t19?,20?,26-,28?/m0/s1.
What are the key properties of (2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid?
(2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 483.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[6-[3-(2-hydroxyphenyl)cinnolin-7-yl]spiro[3.3]heptan-2-yl]triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170351188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).