2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide

C29H28N4O3 — CID 20892059

IUPAC2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2ncc3c4ccccc4n(Cc4cc(C)ccc4C)c3c2=O)c1
InChIInChI=1S/C29H28N4O3/c1-19-11-12-20(2)22(13-19)17-32-26-10-5-4-9-24(26)25-16-31-33(29(35)28(25)32)18-27(34)30-15-21-7-6-8-23(14-21)36-3/h4-14,16H,15,17-18H2,1-3H3,(H,30,34)
InChIKeyUPWNTACTLFJUHN-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.34
Rot. Bonds7

About 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide

2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 20892059) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID20892059
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)Cn2ncc3c4ccccc4n(Cc4cc(C)ccc4C)c3c2=O)c1
InChIInChI=1S/C29H28N4O3/c1-19-11-12-20(2)22(13-19)17-32-26-10-5-4-9-24(26)25-16-31-33(29(35)28(25)32)18-27(34)30-15-21-7-6-8-23(14-21)36-3/h4-14,16H,15,17-18H2,1-3H3,(H,30,34)
InChIKeyUPWNTACTLFJUHN-UHFFFAOYSA-N
XLogP4.34
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(4-chlorophenyl)methyl]-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892046
N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892021
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 20892042
N-cyclopentyl-2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892048
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[2-(2-methylpiperidin-1-yl)ethyl]acetamide
CID 20892070
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide
CID 20891948
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
N-[(3-methoxyphenyl)methyl]-2-(4-oxo-3H-pyridazino[4,5-b]indol-5-yl)acetamide
CID 53207406
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-methylacetamide
CID 20892279
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 20892039
methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate
CID 6623251

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide (CID 20892059) is 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)Cn2ncc3c4ccccc4n(Cc4cc(C)ccc4C)c3c2=O)c1.
What is the InChIKey of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is UPWNTACTLFJUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-19-11-12-20(2)22(13-19)17-32-26-10-5-4-9-24(26)25-16-31-33(29(35)28(25)32)18-27(34)30-15-21-7-6-8-23(14-21)36-3/h4-14,16H,15,17-18H2,1-3H3,(H,30,34).
What are the key properties of 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide?
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 480.57 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 20892059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).