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

C27H31N5O2 — CID 53044075

IUPAC3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one
SMILESCCC(C(=O)N1CCN(c2cccc(C)c2)C(C)C1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C27H31N5O2/c1-5-23(26(33)30-13-14-31(19(3)17-30)20-10-8-9-18(2)15-20)32-24-12-7-6-11-21(24)22-16-28-29(4)27(34)25(22)32/h6-12,15-16,19,23H,5,13-14,17H2,1-4H3
InChIKeyCKQZIEILRMHFTA-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.89
Rot. Bonds4

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

3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one (PubChem CID 53044075) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one.

Molecular Properties

Compound Name3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one
PubChem CID53044075
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one
SMILESCCC(C(=O)N1CCN(c2cccc(C)c2)C(C)C1)n1c2ccccc2c2cnn(C)c(=O)c21
InChIInChI=1S/C27H31N5O2/c1-5-23(26(33)30-13-14-31(19(3)17-30)20-10-8-9-18(2)15-20)32-24-12-7-6-11-21(24)22-16-28-29(4)27(34)25(22)32/h6-12,15-16,19,23H,5,13-14,17H2,1-4H3
InChIKeyCKQZIEILRMHFTA-UHFFFAOYSA-N
XLogP3.89
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.89
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-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]pyridazino[4,5-b]indol-4-one
CID 95059152
3-methyl-5-[(2R)-1-oxo-1-piperidin-1-ylbutan-2-yl]pyridazino[4,5-b]indol-4-one
CID 95059380
5-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxobutan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53044085
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
(2R)-N-cyclopropyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059426
3-methyl-5-[1-(3-methylpiperidin-1-yl)-1-oxopropan-2-yl]pyridazino[4,5-b]indol-4-one
CID 53043794
(2R)-N-cyclooctyl-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95064515
5-[1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 53044001
5-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-3-methylpyridazino[4,5-b]indol-4-one
CID 95059195
2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 53044116
(2S)-N-[2-(azepan-1-yl)ethyl]-2-(3-methyl-4-oxopyridazino[4,5-b]indol-5-yl)butanamide
CID 95059630

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one?
The IUPAC name of 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) is 3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one.
What is the SMILES notation for 3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one?
The canonical SMILES for 3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one is CCC(C(=O)N1CCN(c2cccc(C)c2)C(C)C1)n1c2ccccc2c2cnn(C)c(=O)c21.
What is the InChIKey of 3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one?
The InChIKey is CKQZIEILRMHFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-5-23(26(33)30-13-14-31(19(3)17-30)20-10-8-9-18(2)15-20)32-24-12-7-6-11-21(24)22-16-28-29(4)27(34)25(22)32/h6-12,15-16,19,23H,5,13-14,17H2,1-4H3.
What are the key properties of 3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one?
3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one has a molecular weight of 457.58 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-1-oxobutan-2-yl]pyridazino[4,5-b]indol-4-one is sourced from PubChem (CID 53044075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).