(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one

C25H32N4O5S — CID 141370717

IUPAC(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one
SMILESCOCC1CNC(=O)[C@H]1c1ccc(C(=O)N2CCN(c3ncc(C)cc3C)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C25H32N4O5S/c1-16-11-17(2)23(26-13-16)28-7-9-29(10-8-28)25(31)20-6-5-18(12-21(20)35(4,32)33)22-19(15-34-3)14-27-24(22)30/h5-6,11-13,19,22H,7-10,14-15H2,1-4H3,(H,27,30)/t19?,22-/m0/s1
InChIKeyMTXDCZFJQSFLQC-BPARTEKVSA-N
MW500.62 g/mol
LogP1.54
Rot. Bonds6

About (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one

(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one (PubChem CID 141370717) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one
PubChem CID141370717
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC Name(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one
SMILESCOCC1CNC(=O)[C@H]1c1ccc(C(=O)N2CCN(c3ncc(C)cc3C)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C25H32N4O5S/c1-16-11-17(2)23(26-13-16)28-7-9-29(10-8-28)25(31)20-6-5-18(12-21(20)35(4,32)33)22-19(15-34-3)14-27-24(22)30/h5-6,11-13,19,22H,7-10,14-15H2,1-4H3,(H,27,30)/t19?,22-/m0/s1
InChIKeyMTXDCZFJQSFLQC-BPARTEKVSA-N
XLogP1.54
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylphenyl]-4-ethylpyrrolidin-2-one
CID 141370707
(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one
CID 141370606
(3R)-3-[4-[4-(3,5-dicyclopropyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-methylpyrrolidin-2-one;hydrochloride
CID 141370680
1-acetyl-3-[2-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-5-[(3R)-4-methyl-2-oxopyrrolidin-3-yl]phenyl]imidazolidin-2-one
CID 141370817
3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-propyl-1,3-oxazolidin-2-one
CID 77275896
3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylphenyl]-4,4-dimethylpyrrolidin-2-one
CID 141370798
(3R)-3-[4-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]-3-fluorophenyl]-4-methylpyrrolidin-2-one
CID 141370594
3-[4-[4-(3,5-dichloro-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]pyrrolidin-2-one
CID 141265371
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 141265306
(3R)-3-[4-[4-(3-ethyl-5-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-methylpyrrolidin-2-one
CID 141370941
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-(2-fluoro-4-iodophenyl)methanone
CID 71252432
(4R)-4-(methoxymethyl)-3-[3-methylsulfonyl-4-[4-(3,5,6-trimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-1,3-oxazolidin-2-one;hydrochloride
CID 67380997

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one?
The IUPAC name of (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one (CID 141370717) is (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one?
The canonical SMILES for (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one is COCC1CNC(=O)[C@H]1c1ccc(C(=O)N2CCN(c3ncc(C)cc3C)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one?
The InChIKey is MTXDCZFJQSFLQC-BPARTEKVSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-16-11-17(2)23(26-13-16)28-7-9-29(10-8-28)25(31)20-6-5-18(12-21(20)35(4,32)33)22-19(15-34-3)14-27-24(22)30/h5-6,11-13,19,22H,7-10,14-15H2,1-4H3,(H,27,30)/t19?,22-/m0/s1.
What are the key properties of (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one?
(3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one has a molecular weight of 500.62 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]-4-(methoxymethyl)pyrrolidin-2-one is sourced from PubChem (CID 141370717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).