N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide

C21H15N3O6 — CID 1014403

IUPACN-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15N3O6/c25-20(12-4-6-14-16(8-12)29-10-27-14)23-18-2-1-3-19(22-18)24-21(26)13-5-7-15-17(9-13)30-11-28-15/h1-9H,10-11H2,(H2,22,23,24,25,26)
InChIKeyJVZPGYIJXCWFMH-UHFFFAOYSA-N
MW405.37 g/mol
LogP3.04
Rot. Bonds4

About N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide

N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1014403) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1014403
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC NameN-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H15N3O6/c25-20(12-4-6-14-16(8-12)29-10-27-14)23-18-2-1-3-19(22-18)24-21(26)13-5-7-15-17(9-13)30-11-28-15/h1-9H,10-11H2,(H2,22,23,24,25,26)
InChIKeyJVZPGYIJXCWFMH-UHFFFAOYSA-N
XLogP3.04
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide (CID 1014403) is N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is JVZPGYIJXCWFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c25-20(12-4-6-14-16(8-12)29-10-27-14)23-18-2-1-3-19(22-18)24-21(26)13-5-7-15-17(9-13)30-11-28-15/h1-9H,10-11H2,(H2,22,23,24,25,26).
What are the key properties of N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide?
N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 405.37 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1,3-benzodioxole-5-carbonylamino)-2-pyridinyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1014403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).