5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

C26H26N4O2S — CID 122424277

IUPAC5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3ncc(CO)s3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C26H26N4O2S/c1-16(2)11-22-21-14-30(13-18-9-6-8-17-7-4-5-10-20(17)18)24(23(21)26(32)29(3)28-22)25-27-12-19(15-31)33-25/h4-10,12,14,16,31H,11,13,15H2,1-3H3
InChIKeyAPVMBADTVFKFHC-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.75
Rot. Bonds6

About 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one

5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424277) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424277
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC Name5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCC(C)Cc1nn(C)c(=O)c2c(-c3ncc(CO)s3)n(Cc3cccc4ccccc34)cc12
InChIInChI=1S/C26H26N4O2S/c1-16(2)11-22-21-14-30(13-18-9-6-8-17-7-4-5-10-20(17)18)24(23(21)26(32)29(3)28-22)25-27-12-19(15-31)33-25/h4-10,12,14,16,31H,11,13,15H2,1-3H3
InChIKeyAPVMBADTVFKFHC-UHFFFAOYSA-N
XLogP4.75
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424277) is 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is CC(C)Cc1nn(C)c(=O)c2c(-c3ncc(CO)s3)n(Cc3cccc4ccccc34)cc12.
What is the InChIKey of 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is APVMBADTVFKFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-16(2)11-22-21-14-30(13-18-9-6-8-17-7-4-5-10-20(17)18)24(23(21)26(32)29(3)28-22)25-27-12-19(15-31)33-25/h4-10,12,14,16,31H,11,13,15H2,1-3H3.
What are the key properties of 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one?
5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 458.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).