1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide

C22H23N3O4 — CID 37484710

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ncccc1CNC(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C22H23N3O4/c1-14-11-18(21(26)24-13-16-5-4-8-23-22(16)27-3)15(2)25(14)17-6-7-19-20(12-17)29-10-9-28-19/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,26)
InChIKeyZLAYOCNJLWHDOH-UHFFFAOYSA-N
MW393.44 g/mol
LogP3.20
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide (PubChem CID 37484710) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
PubChem CID37484710
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
SMILESCOc1ncccc1CNC(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C
InChIInChI=1S/C22H23N3O4/c1-14-11-18(21(26)24-13-16-5-4-8-23-22(16)27-3)15(2)25(14)17-6-7-19-20(12-17)29-10-9-28-19/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,26)
InChIKeyZLAYOCNJLWHDOH-UHFFFAOYSA-N
XLogP3.20
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide (CID 37484710) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide is COc1ncccc1CNC(=O)c1cc(C)n(-c2ccc3c(c2)OCCO3)c1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
The InChIKey is ZLAYOCNJLWHDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-14-11-18(21(26)24-13-16-5-4-8-23-22(16)27-3)15(2)25(14)17-6-7-19-20(12-17)29-10-9-28-19/h4-8,11-12H,9-10,13H2,1-3H3,(H,24,26).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide is sourced from PubChem (CID 37484710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).