2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide

C27H24N4O4 — CID 20891948

IUPAC2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)c(OC)c1
InChIInChI=1S/C27H24N4O4/c1-34-19-12-13-22(24(14-19)35-2)29-25(32)17-31-27(33)26-21(15-28-31)20-10-6-7-11-23(20)30(26)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,29,32)
InChIKeyKHUIJSZFGMPOKU-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.06
Rot. Bonds7

About 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide

2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide (PubChem CID 20891948) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide
PubChem CID20891948
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)c(OC)c1
InChIInChI=1S/C27H24N4O4/c1-34-19-12-13-22(24(14-19)35-2)29-25(32)17-31-27(33)26-21(15-28-31)20-10-6-7-11-23(20)30(26)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,29,32)
InChIKeyKHUIJSZFGMPOKU-UHFFFAOYSA-N
XLogP4.06
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 20891977
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-methylacetamide
CID 20892279
N-(2,4-dimethoxyphenyl)-2-(3-methyl-2,4-dioxoquinazolin-1-yl)acetamide
CID 6502390
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-methylcyclohexyl)acetamide
CID 6623641
N-[(4-methoxyphenyl)methyl]-2-[5-[(2-methylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892021
N-benzyl-2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892257
methyl 2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetate
CID 6623251
2-[5-[(2,5-dimethylphenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 20892059
N-benzyl-2-[5-[(4-fluorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]acetamide
CID 20892126
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 20891980
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98466593
N-(2-chlorophenyl)-2-(4-oxo-5-propylpyridazino[4,5-b]indol-3-yl)acetamide
CID 20912845

Frequently Asked Questions

What is the IUPAC name of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide?
The IUPAC name of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide (CID 20891948) is 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4)c3c2=O)c(OC)c1.
What is the InChIKey of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide?
The InChIKey is KHUIJSZFGMPOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-34-19-12-13-22(24(14-19)35-2)29-25(32)17-31-27(33)26-21(15-28-31)20-10-6-7-11-23(20)30(26)16-18-8-4-3-5-9-18/h3-15H,16-17H2,1-2H3,(H,29,32).
What are the key properties of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide?
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide has a molecular weight of 468.51 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 20891948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).