1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide

C18H23N3O6 — CID 123537165

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

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide (PubChem CID 123537165) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide
• PubChem CID: 123537165
• Molecular Formula: C18H23N3O6
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.16
• IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide
• SMILES: CN(C)C(=O)c1c(O)c(O)c(C(O)N(C)C)n1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C18H23N3O6/c1-19(2)17(24)13-15(22)16(23)14(18(25)20(3)4)21(13)10-5-6-11-12(9-10)27-8-7-26-11/h5-6,9,17,22-24H,7-8H2,1-4H3
• InChIKey: HHCVOERGWPPYMT-UHFFFAOYSA-N
• XLogP: 0.91
• TPSA: 107.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.40
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide?

The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide (CID 123537165) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide.

What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide?

The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide is CN(C)C(=O)c1c(O)c(O)c(C(O)N(C)C)n1-c1ccc2c(c1)OCCO2.

What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide?

The InChIKey is HHCVOERGWPPYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-19(2)17(24)13-15(22)16(23)14(18(25)20(3)4)21(13)10-5-6-11-12(9-10)27-8-7-26-11/h5-6,9,17,22-24H,7-8H2,1-4H3.

What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide?

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[dimethylamino(hydroxy)methyl]-3,4-dihydroxy-N,N-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 123537165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).