2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

C25H25ClN4O3 — CID 23601377

IUPAC2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2ncc3c(C)n(Cc4ccc(Cl)cc4)c(C)c3c2=O)cc1
InChIInChI=1S/C25H25ClN4O3/c1-16-22-13-28-30(15-23(31)27-12-18-6-10-21(33-3)11-7-18)25(32)24(22)17(2)29(16)14-19-4-8-20(26)9-5-19/h4-11,13H,12,14-15H2,1-3H3,(H,27,31)
InChIKeyWBGQKHZOZGJHEG-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.84
Rot. Bonds7

About 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide

2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 23601377) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID23601377
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2ncc3c(C)n(Cc4ccc(Cl)cc4)c(C)c3c2=O)cc1
InChIInChI=1S/C25H25ClN4O3/c1-16-22-13-28-30(15-23(31)27-12-18-6-10-21(33-3)11-7-18)25(32)24(22)17(2)29(16)14-19-4-8-20(26)9-5-19/h4-11,13H,12,14-15H2,1-3H3,(H,27,31)
InChIKeyWBGQKHZOZGJHEG-UHFFFAOYSA-N
XLogP3.84
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-(3-methylbutyl)acetamide
CID 23601384
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[2-(diethylamino)ethyl]acetamide
CID 23601381
2-[6-[(2-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 23601530
2-[6-[(3-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-propylacetamide
CID 23601687
N-[(4-chlorophenyl)methyl]-2-[2-(4-methoxyphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 22513131
N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892021
N-(1,3-benzodioxol-5-ylmethyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601445
N-(4-fluorophenyl)-2-[6-[(4-fluorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 23601439
N-[(4-chlorophenyl)methyl]-2-[3-[(4-methoxyphenyl)methyl]-2,4-dioxopteridin-1-yl]acetamide
CID 53062872
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92668962
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
N-[3-(azepan-1-yl)propyl]-2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-4-oxopyrrolo[3,4-d]pyridazin-3-yl]acetamide
CID 6620359

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 23601377) is 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2ncc3c(C)n(Cc4ccc(Cl)cc4)c(C)c3c2=O)cc1.
What is the InChIKey of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is WBGQKHZOZGJHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c1-16-22-13-28-30(15-23(31)27-12-18-6-10-21(33-3)11-7-18)25(32)24(22)17(2)29(16)14-19-4-8-20(26)9-5-19/h4-11,13H,12,14-15H2,1-3H3,(H,27,31).
What are the key properties of 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 464.95 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenyl)methyl]-5,7-dimethyl-4-oxopyrrolo[3,4-d]pyridazin-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 23601377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).