4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide

C26H28N4O2 — CID 20894167

IUPAC4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide
SMILESCc1cc(C)cc(NC(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c1
InChIInChI=1S/C26H28N4O2/c1-17-13-18(2)15-21(14-17)28-24(31)11-8-12-29-19(3)23-16-27-30(22-9-6-5-7-10-22)26(32)25(23)20(29)4/h5-7,9-10,13-16H,8,11-12H2,1-4H3,(H,28,31)
InChIKeyBBBSETIFSHTUAZ-UHFFFAOYSA-N
MW428.54 g/mol
LogP4.84
Rot. Bonds6

About 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide

4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide (PubChem CID 20894167) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide.

Molecular Properties

Compound Name4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide
PubChem CID20894167
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide
SMILESCc1cc(C)cc(NC(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c1
InChIInChI=1S/C26H28N4O2/c1-17-13-18(2)15-21(14-17)28-24(31)11-8-12-29-19(3)23-16-27-30(22-9-6-5-7-10-22)26(32)25(23)20(29)4/h5-7,9-10,13-16H,8,11-12H2,1-4H3,(H,28,31)
InChIKeyBBBSETIFSHTUAZ-UHFFFAOYSA-N
XLogP4.84
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2-phenylpropyl)butanamide
CID 20894177
5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118579926
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)propanamide
CID 20894048
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,4-dimethylphenyl)acetamide
CID 20893978
4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid
CID 53212757
6-[4-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-4-oxobutyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 92701714
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetic acid
CID 20887936
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]butanamide
CID 92668941
2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 20893981
N-(1,3-benzodioxol-5-yl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893985
N-(3-chloro-4-methoxyphenyl)-2-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
CID 20893997
6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118570963

Frequently Asked Questions

What is the IUPAC name of 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide?
The IUPAC name of 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide (CID 20894167) is 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide.
What is the SMILES notation for 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide?
The canonical SMILES for 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide is Cc1cc(C)cc(NC(=O)CCCn2c(C)c3cnn(-c4ccccc4)c(=O)c3c2C)c1.
What is the InChIKey of 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide?
The InChIKey is BBBSETIFSHTUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-17-13-18(2)15-21(14-17)28-24(31)11-8-12-29-19(3)23-16-27-30(22-9-6-5-7-10-22)26(32)25(23)20(29)4/h5-7,9-10,13-16H,8,11-12H2,1-4H3,(H,28,31).
What are the key properties of 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide?
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide has a molecular weight of 428.54 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(3,5-dimethylphenyl)butanamide is sourced from PubChem (CID 20894167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).