2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate

C41H40N10O6 — CID 159705311

IUPAC2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESC.C.COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2
InChIInChI=1S/C20H17N5O3.C19H15N5O3.2CH4/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14;25-18-14-8-11(19(26)27)4-5-12(14)9-23(18)16-3-1-2-15(21-16)17-22-20-10-24(17)13-6-7-13;;/h2-6,9,11,14H,7-8,10H2,1H3;1-5,8,10,13H,6-7,9H2,(H,26,27);2*1H4
InChIKeyMYDFLHSGVGLJRZ-UHFFFAOYSA-N
MW768.84 g/mol
LogP6.43
Rot. Bonds8

About 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate

2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate (PubChem CID 159705311) has the molecular formula C41H40N10O6 and a molecular weight of 768.84 g/mol. Its IUPAC name is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate.

Molecular Properties

Compound Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate
PubChem CID159705311
Molecular FormulaC41H40N10O6
Molecular Weight768.84 g/mol
Exact Mass768.31
IUPAC Name2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate
SMILESC.C.COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2
InChIInChI=1S/C20H17N5O3.C19H15N5O3.2CH4/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14;25-18-14-8-11(19(26)27)4-5-12(14)9-23(18)16-3-1-2-15(21-16)17-22-20-10-24(17)13-6-7-13;;/h2-6,9,11,14H,7-8,10H2,1H3;1-5,8,10,13H,6-7,9H2,(H,26,27);2*1H4
InChIKeyMYDFLHSGVGLJRZ-UHFFFAOYSA-N
XLogP6.43
TPSA191.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.84
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559582
2-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559648
3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid
CID 146559540
methyl 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoate
CID 146559555
2,5-difluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559584
2-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559591
3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559593
2,6-difluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559611
2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559612
2-fluoro-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559614
methyl 4-fluoro-3-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoate
CID 146559632
3-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
CID 146559641

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?
The IUPAC name of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate (CID 159705311) is 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate.
What is the SMILES notation for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?
The canonical SMILES for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate is C.C.COC(=O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C3CC3)n1)C2.
What is the InChIKey of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?
The InChIKey is MYDFLHSGVGLJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3.C19H15N5O3.2CH4/c1-28-20(27)12-5-6-13-10-24(19(26)15(13)9-12)17-4-2-3-16(22-17)18-23-21-11-25(18)14-7-8-14;25-18-14-8-11(19(26)27)4-5-12(14)9-23(18)16-3-1-2-15(21-16)17-22-20-10-24(17)13-6-7-13;;/h2-6,9,11,14H,7-8,10H2,1H3;1-5,8,10,13H,6-7,9H2,(H,26,27);2*1H4.
What are the key properties of 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate?
2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate has a molecular weight of 768.84 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylic acid;methane;methyl 2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindole-5-carboxylate is sourced from PubChem (CID 159705311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).