N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

C26H20N4O4 — CID 15994399

IUPACN-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C26H20N4O4/c1-15-7-10-17(11-8-15)30-26(32)24-22(18-5-3-4-6-19(18)29(24)2)23(28-30)25(31)27-16-9-12-20-21(13-16)34-14-33-20/h3-13H,14H2,1-2H3,(H,27,31)
InChIKeyYJEVVRBIPHRKFG-UHFFFAOYSA-N
MW452.47 g/mol
LogP4.17
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide

N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (PubChem CID 15994399) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
PubChem CID15994399
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
SMILESCc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3c4ccccc4n(C)c3c2=O)cc1
InChIInChI=1S/C26H20N4O4/c1-15-7-10-17(11-8-15)30-26(32)24-22(18-5-3-4-6-19(18)29(24)2)23(28-30)25(31)27-16-9-12-20-21(13-16)34-14-33-20/h3-13H,14H2,1-2H3,(H,27,31)
InChIKeyYJEVVRBIPHRKFG-UHFFFAOYSA-N
XLogP4.17
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15999118
N-(3-ethylphenyl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide
CID 15992704
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,5-dimethyl-4-oxopyrrolo[3,2-c]quinoline-2-carboxamide
CID 5309970
5-methyl-3-(4-methylphenyl)-1-(4-phenylpiperazine-1-carbonyl)pyridazino[4,5-b]indol-4-one
CID 20856106
N-(4-methylphenyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 8760225
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42969238
1-(3,4-dihydro-2H-quinoline-1-carbonyl)-5-methyl-3-(4-methylphenyl)pyridazino[4,5-b]indol-4-one;ethane;N-ethyl-5-methyl-4-oxo-3-phenyl-N-pyridin-4-ylpyridazino[4,5-b]indole-1-carboxamide
CID 144728443
N-(1,3-benzodioxol-5-yl)-5-chloro-3-methyl-1-phenylpyrazole-4-carboxamide
CID 2540316
N-(1,3-benzodioxol-5-yl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961058

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide (CID 15994399) is N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is Cc1ccc(-n2nc(C(=O)Nc3ccc4c(c3)OCO4)c3c4ccccc4n(C)c3c2=O)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
The InChIKey is YJEVVRBIPHRKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O4/c1-15-7-10-17(11-8-15)30-26(32)24-22(18-5-3-4-6-19(18)29(24)2)23(28-30)25(31)27-16-9-12-20-21(13-16)34-14-33-20/h3-13H,14H2,1-2H3,(H,27,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide has a molecular weight of 452.47 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-methyl-3-(4-methylphenyl)-4-oxopyridazino[4,5-b]indole-1-carboxamide is sourced from PubChem (CID 15994399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).