(2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid

C24H22N6O4 — CID 170351029

IUPAC(2S)-2-[4-[7-cyano-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)c(C#N)cc2nn1
InChIInChI=1S/C24H22N6O4/c1-14(2)23(24(31)32)30-12-21(28-29-30)18-8-15-9-20(27-26-19(15)10-16(18)11-25)17-6-4-5-7-22(17)34-13-33-3/h4-10,12,14,23H,13H2,1-3H3,(H,31,32)/t23-/m0/s1
InChIKeyNUBCEJVGWXGGPG-QHCPKHFHSA-N
MW458.48 g/mol
LogP3.69
Rot. Bonds8

About (2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid

(2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (PubChem CID 170351029) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is (2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid
PubChem CID170351029
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name(2S)-2-[4-[7-cyano-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)c(C#N)cc2nn1
InChIInChI=1S/C24H22N6O4/c1-14(2)23(24(31)32)30-12-21(28-29-30)18-8-15-9-20(27-26-19(15)10-16(18)11-25)17-6-4-5-7-22(17)34-13-33-3/h4-10,12,14,23H,13H2,1-3H3,(H,31,32)/t23-/m0/s1
InChIKeyNUBCEJVGWXGGPG-QHCPKHFHSA-N
XLogP3.69
TPSA136.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid (CID 170351029) is (2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[4-[7-cyano-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)c(C#N)cc2nn1.
What is the InChIKey of (2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
The InChIKey is NUBCEJVGWXGGPG-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-14(2)23(24(31)32)30-12-21(28-29-30)18-8-15-9-20(27-26-19(15)10-16(18)11-25)17-6-4-5-7-22(17)34-13-33-3/h4-10,12,14,23H,13H2,1-3H3,(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid?
(2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid has a molecular weight of 458.48 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[7-cyano-3-[2-(methoxymethoxy)phenyl]cinnolin-6-yl]triazol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 170351029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).