(2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid

C23H23N5O4 — CID 170350969

IUPAC(2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCOCOc1ccccc1-c1cc2cc(-c3cn([C@H](C(=O)O)C(C)C)nn3)ccc2nn1
InChIInChI=1S/C23H23N5O4/c1-14(2)22(23(29)30)28-12-20(26-27-28)15-8-9-18-16(10-15)11-19(25-24-18)17-6-4-5-7-21(17)32-13-31-3/h4-12,14,22H,13H2,1-3H3,(H,29,30)/t22-/m0/s1
InChIKeySBQBNHLJWGRQEC-QFIPXVFZSA-N
MW433.47 g/mol
LogP3.82
Rot. Bonds8

About (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid

(2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170350969) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
PubChem CID170350969
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name(2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
SMILESCOCOc1ccccc1-c1cc2cc(-c3cn([C@H](C(=O)O)C(C)C)nn3)ccc2nn1
InChIInChI=1S/C23H23N5O4/c1-14(2)22(23(29)30)28-12-20(26-27-28)15-8-9-18-16(10-15)11-19(25-24-18)17-6-4-5-7-21(17)32-13-31-3/h4-12,14,22H,13H2,1-3H3,(H,29,30)/t22-/m0/s1
InChIKeySBQBNHLJWGRQEC-QFIPXVFZSA-N
XLogP3.82
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (CID 170350969) is (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid is COCOc1ccccc1-c1cc2cc(-c3cn([C@H](C(=O)O)C(C)C)nn3)ccc2nn1.
What is the InChIKey of (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is SBQBNHLJWGRQEC-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-14(2)22(23(29)30)28-12-20(26-27-28)15-8-9-18-16(10-15)11-19(25-24-18)17-6-4-5-7-21(17)32-13-31-3/h4-12,14,22H,13H2,1-3H3,(H,29,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
(2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 433.47 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170350969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).