2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C27H22N4O4 — CID 20891980

IUPAC2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H22N4O4/c32-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-31-27(33)26-21(15-28-31)20-8-4-5-9-22(20)30(26)16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,29,32)
InChIKeyRVZGGZWVSAMLEZ-UHFFFAOYSA-N
MW466.50 g/mol
LogP3.81
Rot. Bonds5

About 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 20891980) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID20891980
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESO=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C27H22N4O4/c32-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-31-27(33)26-21(15-28-31)20-8-4-5-9-22(20)30(26)16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,29,32)
InChIKeyRVZGGZWVSAMLEZ-UHFFFAOYSA-N
XLogP3.81
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 53.81
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-oxophthalazin-2-yl)acetamide
CID 9369041
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetamide
CID 45030627
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(4-methylcyclohexyl)acetamide
CID 6623641
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-methylacetamide
CID 20892279
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)acetamide
CID 3432115
5-[(3-chlorophenyl)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)pyridazino[4,5-b]indol-4-one
CID 20892251
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]acetamide
CID 98466593
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-cyclopentylacetamide
CID 20892259
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-(4-phenylbutan-2-yl)acetamide
CID 20892242
2-[5-[(4-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 20892238
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-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 20891980) is 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is O=C(Cn1ncc2c3ccccc3n(Cc3ccccc3)c2c1=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is RVZGGZWVSAMLEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c32-25(29-19-10-11-23-24(14-19)35-13-12-34-23)17-31-27(33)26-21(15-28-31)20-8-4-5-9-22(20)30(26)16-18-6-2-1-3-7-18/h1-11,14-15H,12-13,16-17H2,(H,29,32).
What are the key properties of 2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(5-benzyl-4-oxopyridazino[4,5-b]indol-3-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 466.50 g/mol, XLogP of 3.81, 5 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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 20891980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).