1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one

C22H27N5O3 — CID 16883409

IUPAC1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CCN(C(=O)C3CC(=O)N(c4ccc(C)c(C)c4)C3)CC2)nn1
InChIInChI=1S/C22H27N5O3/c1-15-4-5-18(12-16(15)2)27-14-17(13-21(27)28)22(29)26-10-8-25(9-11-26)19-6-7-20(30-3)24-23-19/h4-7,12,17H,8-11,13-14H2,1-3H3
InChIKeyXTNYPZRJDSXVJD-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.80
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one

1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 16883409) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID16883409
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCOc1ccc(N2CCN(C(=O)C3CC(=O)N(c4ccc(C)c(C)c4)C3)CC2)nn1
InChIInChI=1S/C22H27N5O3/c1-15-4-5-18(12-16(15)2)27-14-17(13-21(27)28)22(29)26-10-8-25(9-11-26)19-6-7-20(30-3)24-23-19/h4-7,12,17H,8-11,13-14H2,1-3H3
InChIKeyXTNYPZRJDSXVJD-UHFFFAOYSA-N
XLogP1.80
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dimethylphenyl)-4-[4-(6-methoxy-2-methylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122332252
1-(3,4-dimethylphenyl)-4-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90539444
4-[4-[6-(diethylamino)pyridazin-3-yl]piperazine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 122335467
1-(4-methylphenyl)-4-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 122334353
1-(3,4-dimethylphenyl)-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 113186142
1-(3,4-dimethylphenyl)-4-(piperidine-1-carbonyl)pyrrolidin-2-one
CID 6461557
1-(3,4-dimethylphenyl)-4-[4-(6-phenylpyrimidin-4-yl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 90516679
4-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazine-1-carbonyl]-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 122345384
4-[4-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 122339233
4-(4-cyclopropylidenepiperidine-1-carbonyl)-1-(3,4-dimethylphenyl)pyrrolidin-2-one
CID 121186906
1-(3-methoxyphenyl)-4-[4-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperazine-1-carbonyl]pyrrolidin-2-one
CID 121146028
cyclopropyl-[4-(6-methoxypyridazin-3-yl)piperazin-1-yl]methanone
CID 16883287

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 16883409) is 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one is COc1ccc(N2CCN(C(=O)C3CC(=O)N(c4ccc(C)c(C)c4)C3)CC2)nn1.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is XTNYPZRJDSXVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3/c1-15-4-5-18(12-16(15)2)27-14-17(13-21(27)28)22(29)26-10-8-25(9-11-26)19-6-7-20(30-3)24-23-19/h4-7,12,17H,8-11,13-14H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 409.49 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[4-(6-methoxypyridazin-3-yl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 16883409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).