1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one

C24H27N5O4S — CID 55975249

IUPAC1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4c[nH]c5ncccc45)CC3)CC2=O)cc1
InChIInChI=1S/C24H27N5O4S/c1-17-4-6-18(7-5-17)15-28-16-19(13-22(28)30)24(31)27-9-11-29(12-10-27)34(32,33)21-14-26-23-20(21)3-2-8-25-23/h2-8,14,19H,9-13,15-16H2,1H3,(H,25,26)
InChIKeySBFMICHDBDRLFZ-UHFFFAOYSA-N
MW481.58 g/mol
LogP1.75
Rot. Bonds5

About 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one

1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one (PubChem CID 55975249) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
PubChem CID55975249
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one
SMILESCc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4c[nH]c5ncccc45)CC3)CC2=O)cc1
InChIInChI=1S/C24H27N5O4S/c1-17-4-6-18(7-5-17)15-28-16-19(13-22(28)30)24(31)27-9-11-29(12-10-27)34(32,33)21-14-26-23-20(21)3-2-8-25-23/h2-8,14,19H,9-13,15-16H2,1H3,(H,25,26)
InChIKeySBFMICHDBDRLFZ-UHFFFAOYSA-N
XLogP1.75
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4S)-2-methylpiperidin-4-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 120625160
[(1R)-cyclohex-3-en-1-yl]-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
CID 52508580
(4S)-4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 9145709
(4R)-4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-benzylpyrrolidin-2-one
CID 27509800
3-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]butan-1-one
CID 47067815
(4R)-1-[(4-methylphenyl)methyl]-4-(4-phenylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 7892722
2-benzyl-6-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 55982737
4-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346284
1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]hexan-1-one
CID 51123164
2-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethanone
CID 55975386
4-methyl-2-[2-oxo-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]ethyl]phthalazin-1-one
CID 55973852
3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 47068784

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one (CID 55975249) is 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one is Cc1ccc(CN2CC(C(=O)N3CCN(S(=O)(=O)c4c[nH]c5ncccc45)CC3)CC2=O)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
The InChIKey is SBFMICHDBDRLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-17-4-6-18(7-5-17)15-28-16-19(13-22(28)30)24(31)27-9-11-29(12-10-27)34(32,33)21-14-26-23-20(21)3-2-8-25-23/h2-8,14,19H,9-13,15-16H2,1H3,(H,25,26).
What are the key properties of 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one?
1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one has a molecular weight of 481.58 g/mol, XLogP of 1.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-4-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazine-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 55975249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).