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

C19H21N3O5 — CID 67905307

IUPAC4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1C
InChIInChI=1S/C19H21N3O5/c1-9(2)26-19(25)15-11(4)22(5)10(3)14(18(23)24)16(15)12-7-6-8-13-17(12)21-27-20-13/h6-9,16H,1-5H3,(H,23,24)
InChIKeyHFINLSHRJLOUFP-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.84
Rot. Bonds4

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

4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid (PubChem CID 67905307) 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)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
PubChem CID67905307
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1C
InChIInChI=1S/C19H21N3O5/c1-9(2)26-19(25)15-11(4)22(5)10(3)14(18(23)24)16(15)12-7-6-8-13-17(12)21-27-20-13/h6-9,16H,1-5H3,(H,23,24)
InChIKeyHFINLSHRJLOUFP-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

Analyze 4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isradipine
CID 3784
Darodipine
CID 51701
(+)-Isradipine
CID 158617
PN 202-791
CID 122114
propan-2-yl (4R)-4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 122292
Propan-2-yl 4-(2,1,3-benzoxadiazol-4-yl)-2,6-dimethyl-5-nitro-1,4-dihydropyridine-3-carboxylate
CID 5026
(R)-Isradipine
CID 13773524
Propan-2-yl 6-(2,1,3-benzoxadiazol-4-yl)-2,4-dimethyl-5-nitrocyclohexa-1,4-diene-1-carboxylate
CID 44321615
2-Nitrooxypropyl 6-(2,1,3-benzoxadiazol-4-yl)-2,4-dimethyl-5-nitrocyclohexa-1,4-diene-1-carboxylate
CID 44322033
2-nitrooxyethyl (6R)-6-(2,1,3-benzoxadiazol-4-yl)-2,4-dimethyl-5-nitrocyclohexa-1,4-diene-1-carboxylate
CID 44322034
4-Nitrooxybutyl 6-(2,1,3-benzoxadiazol-4-yl)-2,4-dimethyl-5-nitrocyclohexa-1,4-diene-1-carboxylate
CID 44322066
3-Nitrooxypropyl 6-(2,1,3-benzoxadiazol-4-yl)-2,4-dimethyl-5-nitrocyclohexa-1,4-diene-1-carboxylate
CID 44322067

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid?
The IUPAC name of 4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid (CID 67905307) is 4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc3nonc23)C(C(=O)OC(C)C)=C(C)N1C.
What is the InChIKey of 4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid?
The InChIKey is HFINLSHRJLOUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-9(2)26-19(25)15-11(4)22(5)10(3)14(18(23)24)16(15)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)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid?
4-(2,1,3-benzoxadiazol-4-yl)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-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)-1,2,6-trimethyl-5-propan-2-yloxycarbonyl-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 67905307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).