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

C25H27N5O2 — CID 95059152

IUPAC3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one
SMILESCc1cccc(N2CCN(C(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)C[C@H]2C)c1
InChIInChI=1S/C25H27N5O2/c1-17-7-6-8-19(13-17)29-12-11-28(15-18(29)2)23(31)16-30-22-10-5-4-9-20(22)21-14-26-27(3)25(32)24(21)30/h4-10,13-14,18H,11-12,15-16H2,1-3H3/t18-/m1/s1
InChIKeyWQUAZHXDTMWCAM-GOSISDBHSA-N
MW429.52 g/mol
LogP2.93
Rot. Bonds3

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

3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one (PubChem CID 95059152) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one
PubChem CID95059152
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one
SMILESCc1cccc(N2CCN(C(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)C[C@H]2C)c1
InChIInChI=1S/C25H27N5O2/c1-17-7-6-8-19(13-17)29-12-11-28(15-18(29)2)23(31)16-30-22-10-5-4-9-20(22)21-14-26-27(3)25(32)24(21)30/h4-10,13-14,18H,11-12,15-16H2,1-3H3/t18-/m1/s1
InChIKeyWQUAZHXDTMWCAM-GOSISDBHSA-N
XLogP2.93
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-methyl-5-[(2R)-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 99758597
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
N-[3-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]propyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)acetamide
CID 95064505
3-methyl-1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxalin-2-one
CID 46295476
1-ethyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 92752267
1-[2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-4-prop-2-enylquinoxaline-2,3-dione
CID 50802548
5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53043907
3-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-5H-pyridazino[4,5-b]indol-4-one
CID 136914669
1-ethyl-3-[2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinazoline-2,4-dione
CID 6617126
1-methyl-3-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]quinoxalin-2-one
CID 46364973
1-methyl-3-[4-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]piperidin-1-yl]quinoxalin-2-one
CID 30442443
2-(4H-chromeno[3,4-d]pyrazol-1-yl)-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 20880091

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one?
The IUPAC name of 3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one (CID 95059152) is 3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one is Cc1cccc(N2CCN(C(=O)Cn3c4ccccc4c4cnn(C)c(=O)c43)C[C@H]2C)c1.
What is the InChIKey of 3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one?
The InChIKey is WQUAZHXDTMWCAM-GOSISDBHSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-17-7-6-8-19(13-17)29-12-11-28(15-18(29)2)23(31)16-30-22-10-5-4-9-20(22)21-14-26-27(3)25(32)24(21)30/h4-10,13-14,18H,11-12,15-16H2,1-3H3/t18-/m1/s1.
What are the key properties of 3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one?
3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one has a molecular weight of 429.52 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 95059152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).