N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

C27H22N4O4 — CID 15999118

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCCO4)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C27H22N4O4/c1-16-7-10-18(11-8-16)31-27(33)25-23(19-5-3-4-6-20(19)30(25)2)24(29-31)26(32)28-17-9-12-21-22(15-17)35-14-13-34-21/h3-12,15H,13-14H2,1-2H3,(H,28,32)
InChIKeyAXTCLGYMWXJMCP-UHFFFAOYSA-N
MW466.50 g/mol
LogP4.21
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 15999118) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
PubChem CID15999118
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCCO4)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C27H22N4O4/c1-16-7-10-18(11-8-16)31-27(33)25-23(19-5-3-4-6-20(19)30(25)2)24(29-31)26(32)28-17-9-12-21-22(15-17)35-14-13-34-21/h3-12,15H,13-14H2,1-2H3,(H,28,32)
InChIKeyAXTCLGYMWXJMCP-UHFFFAOYSA-N
XLogP4.21
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15994399
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 5309970
3-(4-methoxyphenyl)-5-methyl-N-(3-methylsulfanylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 20856075
N-(2-methoxy-5-nitrophenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 46253954
5-methyl-3-(4-methylphenyl)-4-oxo-N-(4-phenylbutan-2-yl)pyridazino[4,5-b]indole-1-carboxamide
CID 6622017
5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20856106
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,6,7-trimethyl-3-oxoquinoxaline-2-carboxamide
CID 46249297
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915143
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)tetrazole-5-carboxamide
CID 71791342
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 18204542
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,6-dimethyl-1-(4-methylphenyl)pyrazolo[3,4-b]pyridine-4-carboxamide
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N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 15999118) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is Cc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCCO4)c3c4ccccc4n(C)c3c2=O)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is AXTCLGYMWXJMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-16-7-10-18(11-8-16)31-27(33)25-23(19-5-3-4-6-20(19)30(25)2)24(29-31)26(32)28-17-9-12-21-22(15-17)35-14-13-34-21/h3-12,15H,13-14H2,1-2H3,(H,28,32).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 466.50 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 15999118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).