2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

C30H28N6O4 — CID 90681005

IUPAC2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncccc2C(=O)NCc2cn(Cc3cccc(Oc4ccccc4)c3)nn2)cc(OC)c1
InChIInChI=1S/C30H28N6O4/c1-38-26-15-22(16-27(17-26)39-2)33-29-28(12-7-13-31-29)30(37)32-18-23-20-36(35-34-23)19-21-8-6-11-25(14-21)40-24-9-4-3-5-10-24/h3-17,20H,18-19H2,1-2H3,(H,31,33)(H,32,37)
InChIKeyXMELYKPKQSRZGL-UHFFFAOYSA-N
MW536.59 g/mol
LogP5.20
Rot. Bonds11

About 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide

2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (PubChem CID 90681005) has the molecular formula C30H28N6O4 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
PubChem CID90681005
Molecular FormulaC30H28N6O4
Molecular Weight536.59 g/mol
Exact Mass536.22
IUPAC Name2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide
SMILESCOc1cc(Nc2ncccc2C(=O)NCc2cn(Cc3cccc(Oc4ccccc4)c3)nn2)cc(OC)c1
InChIInChI=1S/C30H28N6O4/c1-38-26-15-22(16-27(17-26)39-2)33-29-28(12-7-13-31-29)30(37)32-18-23-20-36(35-34-23)19-21-8-6-11-25(14-21)40-24-9-4-3-5-10-24/h3-17,20H,18-19H2,1-2H3,(H,31,33)(H,32,37)
InChIKeyXMELYKPKQSRZGL-UHFFFAOYSA-N
XLogP5.20
TPSA112.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide (CID 90681005) is 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is COc1cc(Nc2ncccc2C(=O)NCc2cn(Cc3cccc(Oc4ccccc4)c3)nn2)cc(OC)c1.
What is the InChIKey of 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
The InChIKey is XMELYKPKQSRZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O4/c1-38-26-15-22(16-27(17-26)39-2)33-29-28(12-7-13-31-29)30(37)32-18-23-20-36(35-34-23)19-21-8-6-11-25(14-21)40-24-9-4-3-5-10-24/h3-17,20H,18-19H2,1-2H3,(H,31,33)(H,32,37).
What are the key properties of 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide?
2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyanilino)-N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 90681005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).