1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one

C27H36N4O4S — CID 56954206

IUPAC1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
SMILESCC(=O)N1CCC(n2nc([C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)c3c2CC(C)(C)CC3=O)CC1
InChIInChI=1S/C27H36N4O4S/c1-18-7-9-21(10-8-18)36(34,35)30-13-5-6-22(30)26-25-23(16-27(3,4)17-24(25)33)31(28-26)20-11-14-29(15-12-20)19(2)32/h7-10,20,22H,5-6,11-17H2,1-4H3/t22-/m0/s1
InChIKeyBBTQCFZLVCVIDN-QFIPXVFZSA-N
MW512.68 g/mol
LogP4.06
Rot. Bonds4

About 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one

1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one (PubChem CID 56954206) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
PubChem CID56954206
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Name1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
SMILESCC(=O)N1CCC(n2nc([C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)c3c2CC(C)(C)CC3=O)CC1
InChIInChI=1S/C27H36N4O4S/c1-18-7-9-21(10-8-18)36(34,35)30-13-5-6-22(30)26-25-23(16-27(3,4)17-24(25)33)31(28-26)20-11-14-29(15-12-20)19(2)32/h7-10,20,22H,5-6,11-17H2,1-4H3/t22-/m0/s1
InChIKeyBBTQCFZLVCVIDN-QFIPXVFZSA-N
XLogP4.06
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxyethyl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
CID 56954398
1-(2-methoxyethyl)-6,6-dimethyl-3-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one
CID 56954410
[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 60607994
3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 6925728
(2R)-2-(2-chlorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856371
(2R)-2-(2-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51856499
(2S)-2-(furan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51550818
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
6-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridin-2-amine
CID 102542824
1-[5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861773
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)pyrrolidine
CID 25498073
2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102539084

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one (CID 56954206) is 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one is CC(=O)N1CCC(n2nc([C@@H]3CCCN3S(=O)(=O)c3ccc(C)cc3)c3c2CC(C)(C)CC3=O)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
The InChIKey is BBTQCFZLVCVIDN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-18-7-9-21(10-8-18)36(34,35)30-13-5-6-22(30)26-25-23(16-27(3,4)17-24(25)33)31(28-26)20-11-14-29(15-12-20)19(2)32/h7-10,20,22H,5-6,11-17H2,1-4H3/t22-/m0/s1.
What are the key properties of 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one?
1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one has a molecular weight of 512.68 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-6,6-dimethyl-3-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5,7-dihydroindazol-4-one is sourced from PubChem (CID 56954206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).