1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide

C21H18N4O5 — CID 26845048

IUPAC1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide
SMILESO=C(Cn1nc(C(=O)Nc2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O5/c26-19(22-11-14-6-8-17-18(10-14)30-13-29-17)12-25-20(27)9-7-16(24-25)21(28)23-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,22,26)(H,23,28)
InChIKeyFBIZTVHUZFHCQO-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.54
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide (PubChem CID 26845048) has the molecular formula C21H18N4O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide
PubChem CID26845048
Molecular FormulaC21H18N4O5
Molecular Weight406.40 g/mol
Exact Mass406.13
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide
SMILESO=C(Cn1nc(C(=O)Nc2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N4O5/c26-19(22-11-14-6-8-17-18(10-14)30-13-29-17)12-25-20(27)9-7-16(24-25)21(28)23-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,22,26)(H,23,28)
InChIKeyFBIZTVHUZFHCQO-UHFFFAOYSA-N
XLogP1.54
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide (CID 26845048) is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide is O=C(Cn1nc(C(=O)Nc2ccccc2)ccc1=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide?
The InChIKey is FBIZTVHUZFHCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5/c26-19(22-11-14-6-8-17-18(10-14)30-13-29-17)12-25-20(27)9-7-16(24-25)21(28)23-15-4-2-1-3-5-15/h1-10H,11-13H2,(H,22,26)(H,23,28).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide has a molecular weight of 406.40 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-6-oxo-N-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 26845048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).