2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid

C33H35N3O4 — CID 70142497

IUPAC2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)C(C(=O)Nc1cccc2c1CC(C)(C(=O)O)C2)c1ccc(CN2N=C(c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C33H35N3O4/c1-21(2)30(31(38)34-28-11-7-10-25-18-33(3,32(39)40)19-26(25)28)24-14-12-22(13-15-24)20-36-29(37)17-16-27(35-36)23-8-5-4-6-9-23/h4-15,21,30H,16-20H2,1-3H3,(H,34,38)(H,39,40)
InChIKeyWAYIYQUVBKNUBT-UHFFFAOYSA-N
MW537.66 g/mol
LogP5.78
Rot. Bonds8

About 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid

2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid (PubChem CID 70142497) has the molecular formula C33H35N3O4 and a molecular weight of 537.66 g/mol. Its IUPAC name is 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid
PubChem CID70142497
Molecular FormulaC33H35N3O4
Molecular Weight537.66 g/mol
Exact Mass537.26
IUPAC Name2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid
SMILESCC(C)C(C(=O)Nc1cccc2c1CC(C)(C(=O)O)C2)c1ccc(CN2N=C(c3ccccc3)CCC2=O)cc1
InChIInChI=1S/C33H35N3O4/c1-21(2)30(31(38)34-28-11-7-10-25-18-33(3,32(39)40)19-26(25)28)24-14-12-22(13-15-24)20-36-29(37)17-16-27(35-36)23-8-5-4-6-9-23/h4-15,21,30H,16-20H2,1-3H3,(H,34,38)(H,39,40)
InChIKeyWAYIYQUVBKNUBT-UHFFFAOYSA-N
XLogP5.78
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The IUPAC name of 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid (CID 70142497) is 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid.
What is the SMILES notation for 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The canonical SMILES for 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid is CC(C)C(C(=O)Nc1cccc2c1CC(C)(C(=O)O)C2)c1ccc(CN2N=C(c3ccccc3)CCC2=O)cc1.
What is the InChIKey of 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
The InChIKey is WAYIYQUVBKNUBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O4/c1-21(2)30(31(38)34-28-11-7-10-25-18-33(3,32(39)40)19-26(25)28)24-14-12-22(13-15-24)20-36-29(37)17-16-27(35-36)23-8-5-4-6-9-23/h4-15,21,30H,16-20H2,1-3H3,(H,34,38)(H,39,40).
What are the key properties of 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid?
2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 537.66 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[3-methyl-2-[4-[(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)methyl]phenyl]butanoyl]amino]-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 70142497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).