3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

C23H24N4O7S — CID 4317858

IUPAC3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H24N4O7S/c1-34-18-10-9-15(13-19(18)35(32,33)26-11-5-2-6-12-26)24-20(28)14-27-22(29)17-8-4-3-7-16(17)21(25-27)23(30)31/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,24,28)(H,30,31)
InChIKeyGUDYXACNWNVIEA-UHFFFAOYSA-N
MW500.53 g/mol
LogP1.92
Rot. Bonds7

About 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid

3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 4317858) has the molecular formula C23H24N4O7S and a molecular weight of 500.53 g/mol. Its IUPAC name is 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID4317858
Molecular FormulaC23H24N4O7S
Molecular Weight500.53 g/mol
Exact Mass500.14
IUPAC Name3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C23H24N4O7S/c1-34-18-10-9-15(13-19(18)35(32,33)26-11-5-2-6-12-26)24-20(28)14-27-22(29)17-8-4-3-7-16(17)21(25-27)23(30)31/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,24,28)(H,30,31)
InChIKeyGUDYXACNWNVIEA-UHFFFAOYSA-N
XLogP1.92
TPSA147.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid (CID 4317858) is 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is COc1ccc(NC(=O)Cn2nc(C(=O)O)c3ccccc3c2=O)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is GUDYXACNWNVIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O7S/c1-34-18-10-9-15(13-19(18)35(32,33)26-11-5-2-6-12-26)24-20(28)14-27-22(29)17-8-4-3-7-16(17)21(25-27)23(30)31/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,24,28)(H,30,31).
What are the key properties of 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid?
3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 500.53 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxy-3-piperidin-1-ylsulfonylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 4317858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).