(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol

C16H19N3O3S — CID 129283737

IUPAC(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C16H19N3O3S/c1-23(21,22)18-7-6-13(15(20)9-18)16-12-5-3-2-4-11(12)14-8-17-10-19(14)16/h2-5,8,10,13,15-16,20H,6-7,9H2,1H3/t13-,15-,16-/m1/s1
InChIKeyKKRXKQRJBWDZAY-FVQBIDKESA-N
MW333.41 g/mol
LogP1.10
Rot. Bonds2

About (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol

(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol (PubChem CID 129283737) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol
PubChem CID129283737
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol
SMILESCS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C16H19N3O3S/c1-23(21,22)18-7-6-13(15(20)9-18)16-12-5-3-2-4-11(12)14-8-17-10-19(14)16/h2-5,8,10,13,15-16,20H,6-7,9H2,1H3/t13-,15-,16-/m1/s1
InChIKeyKKRXKQRJBWDZAY-FVQBIDKESA-N
XLogP1.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol?
The IUPAC name of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol (CID 129283737) is (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol.
What is the SMILES notation for (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol?
The canonical SMILES for (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol is CS(=O)(=O)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1.
What is the InChIKey of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol?
The InChIKey is KKRXKQRJBWDZAY-FVQBIDKESA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-23(21,22)18-7-6-13(15(20)9-18)16-12-5-3-2-4-11(12)14-8-17-10-19(14)16/h2-5,8,10,13,15-16,20H,6-7,9H2,1H3/t13-,15-,16-/m1/s1.
What are the key properties of (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol?
(3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol has a molecular weight of 333.41 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-1-methylsulfonylpiperidin-3-ol is sourced from PubChem (CID 129283737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).