6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide

C31H31N3O7 — CID 25218734

IUPAC6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H31N3O7/c1-36-26-16-21(17-27(37-2)30(26)38-3)29-23(31(35)32-13-14-39-22-7-5-4-6-8-22)10-12-28(34-29)33-18-20-9-11-24-25(15-20)41-19-40-24/h4-12,15-17H,13-14,18-19H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyHSVSYUQSHIQVSF-UHFFFAOYSA-N
MW557.60 g/mol
LogP4.92
Rot. Bonds12

About 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide

6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide (PubChem CID 25218734) has the molecular formula C31H31N3O7 and a molecular weight of 557.60 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
PubChem CID25218734
Molecular FormulaC31H31N3O7
Molecular Weight557.60 g/mol
Exact Mass557.22
IUPAC Name6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide
SMILESCOc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H31N3O7/c1-36-26-16-21(17-27(37-2)30(26)38-3)29-23(31(35)32-13-14-39-22-7-5-4-6-8-22)10-12-28(34-29)33-18-20-9-11-24-25(15-20)41-19-40-24/h4-12,15-17H,13-14,18-19H2,1-3H3,(H,32,35)(H,33,34)
InChIKeyHSVSYUQSHIQVSF-UHFFFAOYSA-N
XLogP4.92
TPSA109.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 54.92
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)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide (CID 25218734) is 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide is COc1cc(-c2nc(NCc3ccc4c(c3)OCO4)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide?
The InChIKey is HSVSYUQSHIQVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O7/c1-36-26-16-21(17-27(37-2)30(26)38-3)29-23(31(35)32-13-14-39-22-7-5-4-6-8-22)10-12-28(34-29)33-18-20-9-11-24-25(15-20)41-19-40-24/h4-12,15-17H,13-14,18-19H2,1-3H3,(H,32,35)(H,33,34).
What are the key properties of 6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide?
6-(1,3-benzodioxol-5-ylmethylamino)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide has a molecular weight of 557.60 g/mol, XLogP of 4.92, 12 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)-N-(2-phenoxyethyl)-2-(3,4,5-trimethoxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 25218734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).