2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one

C23H27N3O3S — CID 166944653

IUPAC2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one
SMILESCc1ccc2c(c1)C(C)(C)N(c1cncc([C@@H]3CCN(S(=O)(=O)C4CC4)C3)c1)C2=O
InChIInChI=1S/C23H27N3O3S/c1-15-4-7-20-21(10-15)23(2,3)26(22(20)27)18-11-17(12-24-13-18)16-8-9-25(14-16)30(28,29)19-5-6-19/h4,7,10-13,16,19H,5-6,8-9,14H2,1-3H3/t16-/m1/s1
InChIKeyGOVUYLNVLDNNSE-MRXNPFEDSA-N
MW425.55 g/mol
LogP3.57
Rot. Bonds4

About 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one

2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one (PubChem CID 166944653) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one.

Molecular Properties

Compound Name2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one
PubChem CID166944653
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC Name2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one
SMILESCc1ccc2c(c1)C(C)(C)N(c1cncc([C@@H]3CCN(S(=O)(=O)C4CC4)C3)c1)C2=O
InChIInChI=1S/C23H27N3O3S/c1-15-4-7-20-21(10-15)23(2,3)26(22(20)27)18-11-17(12-24-13-18)16-8-9-25(14-16)30(28,29)19-5-6-19/h4,7,10-13,16,19H,5-6,8-9,14H2,1-3H3/t16-/m1/s1
InChIKeyGOVUYLNVLDNNSE-MRXNPFEDSA-N
XLogP3.57
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one?
The IUPAC name of 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one (CID 166944653) is 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one.
What is the SMILES notation for 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one?
The canonical SMILES for 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one is Cc1ccc2c(c1)C(C)(C)N(c1cncc([C@@H]3CCN(S(=O)(=O)C4CC4)C3)c1)C2=O.
What is the InChIKey of 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one?
The InChIKey is GOVUYLNVLDNNSE-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-15-4-7-20-21(10-15)23(2,3)26(22(20)27)18-11-17(12-24-13-18)16-8-9-25(14-16)30(28,29)19-5-6-19/h4,7,10-13,16,19H,5-6,8-9,14H2,1-3H3/t16-/m1/s1.
What are the key properties of 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one?
2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one has a molecular weight of 425.55 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3S)-1-cyclopropylsulfonylpyrrolidin-3-yl]-3-pyridinyl]-3,3,5-trimethylisoindol-1-one is sourced from PubChem (CID 166944653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).