6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one

C24H23N5O — CID 118570963

IUPAC6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H23N5O/c1-16-19-15-25-29(18-9-4-3-5-10-18)24(30)23(19)17(2)28(16)14-8-13-22-26-20-11-6-7-12-21(20)27-22/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,26,27)
InChIKeyZDEHJYKJDPCXTK-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.31
Rot. Bonds5

About 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one

6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one (PubChem CID 118570963) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
PubChem CID118570963
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
SMILESCc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H23N5O/c1-16-19-15-25-29(18-9-4-3-5-10-18)24(30)23(19)17(2)28(16)14-8-13-22-26-20-11-6-7-12-21(20)27-22/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,26,27)
InChIKeyZDEHJYKJDPCXTK-UHFFFAOYSA-N
XLogP4.31
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-dimethyl-6-pentyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118579926
6-[3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one
CID 118570956
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-(3,5-dimethylphenyl)butanamide
CID 20894167
4-(5,7-dimethyl-4-oxo-3-phenylpyrrolo[3,4-d]pyridazin-6-yl)-N-(2-phenylpropyl)butanamide
CID 20894177
4-[3-(3-methoxyphenyl)-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-6-yl]butanoic acid
CID 53212757
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
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
5,7-dimethyl-3-phenyl-6-pyridin-2-ylpyrrolo[3,4-d]pyridazin-4-one
CID 166126765
5-[3-(1H-benzimidazol-2-yl)propylamino]-4-chloro-2-(4-nitrophenyl)pyridazin-3-one
CID 133359324
2-docosyl-1H-benzimidazole
CID 141189761
2-(10-phenyldecyl)-1H-benzimidazole
CID 53277780

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one (CID 118570963) is 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one is Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCc1nc2ccccc2[nH]1.
What is the InChIKey of 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is ZDEHJYKJDPCXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-16-19-15-25-29(18-9-4-3-5-10-18)24(30)23(19)17(2)28(16)14-8-13-22-26-20-11-6-7-12-21(20)27-22/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,26,27).
What are the key properties of 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one?
6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 397.48 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1H-benzimidazol-2-yl)propyl]-5,7-dimethyl-3-phenylpyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 118570963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).