1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide

C28H26N4O4 — CID 55963359

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H26N4O4/c1-18-14-24(19(2)32(18)23-9-10-25-26(16-23)36-13-12-35-25)28(34)31-21-8-5-6-20(15-21)27(33)30-17-22-7-3-4-11-29-22/h3-11,14-16H,12-13,17H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyNPUOJJGMMAKTBD-UHFFFAOYSA-N
MW482.54 g/mol
LogP4.44
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide (PubChem CID 55963359) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide
PubChem CID55963359
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C28H26N4O4/c1-18-14-24(19(2)32(18)23-9-10-25-26(16-23)36-13-12-35-25)28(34)31-21-8-5-6-20(15-21)27(33)30-17-22-7-3-4-11-29-22/h3-11,14-16H,12-13,17H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyNPUOJJGMMAKTBD-UHFFFAOYSA-N
XLogP4.44
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylcarbamoyl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 35751971
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-quinolin-6-ylpyrrole-3-carboxamide
CID 60555223
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55783841
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-3-pyridinyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 37484710
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 52714198
3-acetamido-N-(pyridin-2-ylmethyl)benzamide
CID 13177095
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(4-methyl-2-pyridinyl)pyrrole-3-carboxamide
CID 52723763
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55595431
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(1H-imidazol-2-yl)phenyl]-2,5-dimethylpyrrole-3-carboxamide
CID 60613536
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrrole-3-carboxamide
CID 55689207
N-[4-(cyclopentylcarbamoyl)phenyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carboxamide
CID 55992219
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-propylpyrrole-3-carboxamide
CID 35561848

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide (CID 55963359) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2cccc(C(=O)NCc3ccccn3)c2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is NPUOJJGMMAKTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-18-14-24(19(2)32(18)23-9-10-25-26(16-23)36-13-12-35-25)28(34)31-21-8-5-6-20(15-21)27(33)30-17-22-7-3-4-11-29-22/h3-11,14-16H,12-13,17H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 482.54 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 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)-2,5-dimethyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 55963359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).