4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid

C19H21N3O5 — CID 67910907

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N(C(C)C)C(C)=C(C(=O)O)C1c1cccc2nonc12
InChIInChI=1S/C19H21N3O5/c1-9(2)22-10(3)14(18(23)24)16(15(11(22)4)19(25)26-5)12-7-6-8-13-17(12)21-27-20-13/h6-9,16H,1-5H3,(H,23,24)
InChIKeyPZBNAPVFAWKLKL-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.84
Rot. Bonds4

About 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid

4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid (PubChem CID 67910907) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid
PubChem CID67910907
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid
SMILESCOC(=O)C1=C(C)N(C(C)C)C(C)=C(C(=O)O)C1c1cccc2nonc12
InChIInChI=1S/C19H21N3O5/c1-9(2)22-10(3)14(18(23)24)16(15(11(22)4)19(25)26-5)12-7-6-8-13-17(12)21-27-20-13/h6-9,16H,1-5H3,(H,23,24)
InChIKeyPZBNAPVFAWKLKL-UHFFFAOYSA-N
XLogP2.84
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid (CID 67910907) is 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid is COC(=O)C1=C(C)N(C(C)C)C(C)=C(C(=O)O)C1c1cccc2nonc12.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid?
The InChIKey is PZBNAPVFAWKLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-9(2)22-10(3)14(18(23)24)16(15(11(22)4)19(25)26-5)12-7-6-8-13-17(12)21-27-20-13/h6-9,16H,1-5H3,(H,23,24).
What are the key properties of 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid?
4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid has a molecular weight of 371.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzoxadiazol-4-yl)-5-methoxycarbonyl-2,6-dimethyl-1-propan-2-yl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67910907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).