4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol

C22H24N4O3S — CID 143251867

IUPAC4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol
SMILESC=CO.Cc1cnc(-c2ccc3c(C(=O)OC4CN5CCC56CCC46)n[nH]c3c2)s1
InChIInChI=1S/C20H20N4O2S.C2H4O/c1-11-9-21-18(27-11)12-2-3-13-15(8-12)22-23-17(13)19(25)26-16-10-24-7-6-20(24)5-4-14(16)20;1-2-3/h2-3,8-9,14,16H,4-7,10H2,1H3,(H,22,23);2-3H,1H2
InChIKeyPJFCYCCPAKROEX-UHFFFAOYSA-N
MW424.53 g/mol
LogP4.08
Rot. Bonds3

About 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol

4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol (PubChem CID 143251867) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol.

Molecular Properties

Compound Name4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol
PubChem CID143251867
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol
SMILESC=CO.Cc1cnc(-c2ccc3c(C(=O)OC4CN5CCC56CCC46)n[nH]c3c2)s1
InChIInChI=1S/C20H20N4O2S.C2H4O/c1-11-9-21-18(27-11)12-2-3-13-15(8-12)22-23-17(13)19(25)26-16-10-24-7-6-20(24)5-4-14(16)20;1-2-3/h2-3,8-9,14,16H,4-7,10H2,1H3,(H,22,23);2-3H,1H2
InChIKeyPJFCYCCPAKROEX-UHFFFAOYSA-N
XLogP4.08
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol?
The IUPAC name of 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol (CID 143251867) is 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol.
What is the SMILES notation for 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol?
The canonical SMILES for 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol is C=CO.Cc1cnc(-c2ccc3c(C(=O)OC4CN5CCC56CCC46)n[nH]c3c2)s1.
What is the InChIKey of 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol?
The InChIKey is PJFCYCCPAKROEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S.C2H4O/c1-11-9-21-18(27-11)12-2-3-13-15(8-12)22-23-17(13)19(25)26-16-10-24-7-6-20(24)5-4-14(16)20;1-2-3/h2-3,8-9,14,16H,4-7,10H2,1H3,(H,22,23);2-3H,1H2.
What are the key properties of 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol?
4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol has a molecular weight of 424.53 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[5.2.0.01,4]nonan-6-yl 6-(5-methyl-1,3-thiazol-2-yl)-1H-indazole-3-carboxylate;ethenol is sourced from PubChem (CID 143251867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).