2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one

C27H31N3O4S — CID 86684808

IUPAC2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one
SMILESCc1ccccc1[C@H](CC(=O)c1ccc(=O)n(C)n1)c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-19-6-4-5-7-23(19)24(18-26(31)25-12-13-27(32)29(2)28-25)22-10-8-20(9-11-22)21-14-16-30(17-15-21)35(3,33)34/h4-13,21,24H,14-18H2,1-3H3/t24-/m1/s1
InChIKeyQBYVQERPVNBUFW-XMMPIXPASA-N
MW493.63 g/mol
LogP3.63
Rot. Bonds7

About 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one

2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one (PubChem CID 86684808) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one
PubChem CID86684808
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one
SMILESCc1ccccc1[C@H](CC(=O)c1ccc(=O)n(C)n1)c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C27H31N3O4S/c1-19-6-4-5-7-23(19)24(18-26(31)25-12-13-27(32)29(2)28-25)22-10-8-20(9-11-22)21-14-16-30(17-15-21)35(3,33)34/h4-13,21,24H,14-18H2,1-3H3/t24-/m1/s1
InChIKeyQBYVQERPVNBUFW-XMMPIXPASA-N
XLogP3.63
TPSA89.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-2-methylpyridazin-3-one
CID 136645057
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097955
3-(2-methylphenyl)-3-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-1-pyridin-4-ylpropan-1-one
CID 90339600
tert-butyl 4-[4-[1-(2-methylphenyl)-3-oxo-3-pyridazin-4-ylpropyl]phenyl]piperidine-1-carboxylate
CID 86684797
[4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopyridazin-3-yl)-1-(2-methylphenyl)propyl]phenyl]phenyl] hydrogen carbonate
CID 136988110
3-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]azetidine-1-sulfonamide
CID 66668660
1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
CID 66668194
N-[(3R)-3-(4-chloro-2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propylidene]hydroxylamine
CID 154041518
6-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 51327441
5-[3-(4-bromophenyl)-3-(2-methylphenyl)propanoyl]-1-(cyclopropylmethyl)pyridin-2-one
CID 66669168
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-[4-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]propan-1-one
CID 66668998
ethyl 4-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-oxopropyl]phenyl]cyclohexane-1-carboxylate
CID 123267346

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one?
The IUPAC name of 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one (CID 86684808) is 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one?
The canonical SMILES for 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one is Cc1ccccc1[C@H](CC(=O)c1ccc(=O)n(C)n1)c1ccc(C2CCN(S(C)(=O)=O)CC2)cc1.
What is the InChIKey of 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one?
The InChIKey is QBYVQERPVNBUFW-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-19-6-4-5-7-23(19)24(18-26(31)25-12-13-27(32)29(2)28-25)22-10-8-20(9-11-22)21-14-16-30(17-15-21)35(3,33)34/h4-13,21,24H,14-18H2,1-3H3/t24-/m1/s1.
What are the key properties of 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one?
2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one has a molecular weight of 493.63 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3R)-3-(2-methylphenyl)-3-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]propanoyl]pyridazin-3-one is sourced from PubChem (CID 86684808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).