3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one

C24H25N5O2 — CID 136914669

IUPAC3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one
SMILESCc1cccc(N2CCN(C(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)C[C@H]2C)c1
InChIInChI=1S/C24H25N5O2/c1-16-6-5-7-18(12-16)28-11-10-27(14-17(28)2)22(30)15-29-24(31)23-20(13-25-29)19-8-3-4-9-21(19)26-23/h3-9,12-13,17,26H,10-11,14-15H2,1-2H3/t17-/m1/s1
InChIKeyVAPLURKSFHYQFR-QGZVFWFLSA-N
MW415.50 g/mol
LogP2.92
Rot. Bonds3

About 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one

3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one (PubChem CID 136914669) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one
PubChem CID136914669
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one
SMILESCc1cccc(N2CCN(C(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)C[C@H]2C)c1
InChIInChI=1S/C24H25N5O2/c1-16-6-5-7-18(12-16)28-11-10-27(14-17(28)2)22(30)15-29-24(31)23-20(13-25-29)19-8-3-4-9-21(19)26-23/h3-9,12-13,17,26H,10-11,14-15H2,1-2H3/t17-/m1/s1
InChIKeyVAPLURKSFHYQFR-QGZVFWFLSA-N
XLogP2.92
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-5H-pyridazino[4,5-b]indol-4-one
CID 135550957
3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one
CID 95059152
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methyl-5H-pyridazino[4,5-b]indol-4-one
CID 135550956
3-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 22423403
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 20880091
1-ethyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92752267
3-methyl-1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 46295476
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone;ethane
CID 142843212
1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50802548
(1R,2R,6S,7R)-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98228796
N-(2,5-dimethylphenyl)-N-methyl-2-(4-oxo-5H-pyridazino[4,5-b]indol-3-yl)acetamide
CID 135833636
3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 53044075

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one (CID 136914669) is 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one is Cc1cccc(N2CCN(C(=O)Cn3ncc4c([nH]c5ccccc54)c3=O)C[C@H]2C)c1.
What is the InChIKey of 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one?
The InChIKey is VAPLURKSFHYQFR-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-16-6-5-7-18(12-16)28-11-10-27(14-17(28)2)22(30)15-29-24(31)23-20(13-25-29)19-8-3-4-9-21(19)26-23/h3-9,12-13,17,26H,10-11,14-15H2,1-2H3/t17-/m1/s1.
What are the key properties of 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one?
3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one has a molecular weight of 415.50 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 136914669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).