2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one

C25H32N4O3S — CID 123609361

IUPAC2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one
SMILESCCc1ccc2c(c1)C(C)(C)N(c1cncc(N(C)C3CCN(S(=O)(=O)C4CC4)C3)c1)C2=O
InChIInChI=1S/C25H32N4O3S/c1-5-17-6-9-22-23(12-17)25(2,3)29(24(22)30)20-13-19(14-26-15-20)27(4)18-10-11-28(16-18)33(31,32)21-7-8-21/h6,9,12-15,18,21H,5,7-8,10-11,16H2,1-4H3
InChIKeyHDEQRJKSDVPUHR-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.54
Rot. Bonds6

About 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one

2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one (PubChem CID 123609361) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one.

Molecular Properties

Compound Name2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one
PubChem CID123609361
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one
SMILESCCc1ccc2c(c1)C(C)(C)N(c1cncc(N(C)C3CCN(S(=O)(=O)C4CC4)C3)c1)C2=O
InChIInChI=1S/C25H32N4O3S/c1-5-17-6-9-22-23(12-17)25(2,3)29(24(22)30)20-13-19(14-26-15-20)27(4)18-10-11-28(16-18)33(31,32)21-7-8-21/h6,9,12-15,18,21H,5,7-8,10-11,16H2,1-4H3
InChIKeyHDEQRJKSDVPUHR-UHFFFAOYSA-N
XLogP3.54
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one?
The IUPAC name of 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one (CID 123609361) is 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one.
What is the SMILES notation for 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one?
The canonical SMILES for 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one is CCc1ccc2c(c1)C(C)(C)N(c1cncc(N(C)C3CCN(S(=O)(=O)C4CC4)C3)c1)C2=O.
What is the InChIKey of 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one?
The InChIKey is HDEQRJKSDVPUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-5-17-6-9-22-23(12-17)25(2,3)29(24(22)30)20-13-19(14-26-15-20)27(4)18-10-11-28(16-18)33(31,32)21-7-8-21/h6,9,12-15,18,21H,5,7-8,10-11,16H2,1-4H3.
What are the key properties of 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one?
2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one has a molecular weight of 468.62 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-cyclopropylsulfonylpyrrolidin-3-yl)-methylamino]-3-pyridinyl]-5-ethyl-3,3-dimethylisoindol-1-one is sourced from PubChem (CID 123609361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).