3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate

C37H34N4O6 — CID 159909899

IUPAC3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C2CC2)nc(C)c1OCc1cccc(C#N)c1.Cc1nc(C2CC2)cc(C(=O)O)c1OCc1cccc(C#N)c1
InChIInChI=1S/C19H18N2O3.C18H16N2O3/c1-12-18(24-11-14-5-3-4-13(8-14)10-20)16(19(22)23-2)9-17(21-12)15-6-7-15;1-11-17(23-10-13-4-2-3-12(7-13)9-19)15(18(21)22)8-16(20-11)14-5-6-14/h3-5,8-9,15H,6-7,11H2,1-2H3;2-4,7-8,14H,5-6,10H2,1H3,(H,21,22)
InChIKeyNXBBWWINWQTHGB-UHFFFAOYSA-N
MW630.70 g/mol
LogP6.92
Rot. Bonds10

About 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate

3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate (PubChem CID 159909899) has the molecular formula C37H34N4O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate.

Molecular Properties

Compound Name3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate
PubChem CID159909899
Molecular FormulaC37H34N4O6
Molecular Weight630.70 g/mol
Exact Mass630.25
IUPAC Name3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate
SMILESCOC(=O)c1cc(C2CC2)nc(C)c1OCc1cccc(C#N)c1.Cc1nc(C2CC2)cc(C(=O)O)c1OCc1cccc(C#N)c1
InChIInChI=1S/C19H18N2O3.C18H16N2O3/c1-12-18(24-11-14-5-3-4-13(8-14)10-20)16(19(22)23-2)9-17(21-12)15-6-7-15;1-11-17(23-10-13-4-2-3-12(7-13)9-19)15(18(21)22)8-16(20-11)14-5-6-14/h3-5,8-9,15H,6-7,11H2,1-2H3;2-4,7-8,14H,5-6,10H2,1H3,(H,21,22)
InChIKeyNXBBWWINWQTHGB-UHFFFAOYSA-N
XLogP6.92
TPSA155.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.70
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate?
The IUPAC name of 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate (CID 159909899) is 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate.
What is the SMILES notation for 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate?
The canonical SMILES for 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate is COC(=O)c1cc(C2CC2)nc(C)c1OCc1cccc(C#N)c1.Cc1nc(C2CC2)cc(C(=O)O)c1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate?
The InChIKey is NXBBWWINWQTHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3.C18H16N2O3/c1-12-18(24-11-14-5-3-4-13(8-14)10-20)16(19(22)23-2)9-17(21-12)15-6-7-15;1-11-17(23-10-13-4-2-3-12(7-13)9-19)15(18(21)22)8-16(20-11)14-5-6-14/h3-5,8-9,15H,6-7,11H2,1-2H3;2-4,7-8,14H,5-6,10H2,1H3,(H,21,22).
What are the key properties of 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate?
3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate has a molecular weight of 630.70 g/mol, XLogP of 6.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylic acid;methyl 3-[(3-cyanophenyl)methoxy]-6-cyclopropyl-2-methylpyridine-4-carboxylate is sourced from PubChem (CID 159909899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).