6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide

C29H28N4O6 — CID 11203324

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCOc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIInChI=1S/C29H28N4O6/c1-35-26-13-10-22(29(33-26)36-2)27-21(28(34)30-14-15-37-20-6-4-3-5-7-20)9-12-25(32-27)31-17-19-8-11-23-24(16-19)39-18-38-23/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyYMCJDYIILUDXOU-UHFFFAOYSA-N
MW528.57 g/mol
LogP4.31
Rot. Bonds11

About 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide (PubChem CID 11203324) has the molecular formula C29H28N4O6 and a molecular weight of 528.57 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
PubChem CID11203324
Molecular FormulaC29H28N4O6
Molecular Weight528.57 g/mol
Exact Mass528.20
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide
SMILESCOc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ccc2C(=O)NCCOc2ccccc2)c(OC)n1
InChIInChI=1S/C29H28N4O6/c1-35-26-13-10-22(29(33-26)36-2)27-21(28(34)30-14-15-37-20-6-4-3-5-7-20)9-12-25(32-27)31-17-19-8-11-23-24(16-19)39-18-38-23/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,34)(H,31,32)
InChIKeyYMCJDYIILUDXOU-UHFFFAOYSA-N
XLogP4.31
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.57
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide (CID 11203324) is 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide is COc1ccc(-c2nc(NCc3ccc4c(c3)OCO4)ccc2C(=O)NCCOc2ccccc2)c(OC)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide?
The InChIKey is YMCJDYIILUDXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O6/c1-35-26-13-10-22(29(33-26)36-2)27-21(28(34)30-14-15-37-20-6-4-3-5-7-20)9-12-25(32-27)31-17-19-8-11-23-24(16-19)39-18-38-23/h3-13,16H,14-15,17-18H2,1-2H3,(H,30,34)(H,31,32).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide has a molecular weight of 528.57 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-ylmethylamino)-2-(2,6-dimethoxy-3-pyridinyl)-N-(2-phenoxyethyl)pyridine-3-carboxamide is sourced from PubChem (CID 11203324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).