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

C18H21N3O3S — CID 129282491

IUPAC(3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol
SMILESO=S(=O)(C1CC1)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C18H21N3O3S/c22-17-10-20(25(23,24)12-5-6-12)8-7-15(17)18-14-4-2-1-3-13(14)16-9-19-11-21(16)18/h1-4,9,11-12,15,17-18,22H,5-8,10H2/t15-,17-,18-/m1/s1
InChIKeyBOYCPBJUUPNABO-KBAYOESNSA-N
MW359.45 g/mol
LogP1.63
Rot. Bonds3

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

(3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol (PubChem CID 129282491) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol
PubChem CID129282491
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol
SMILESO=S(=O)(C1CC1)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1
InChIInChI=1S/C18H21N3O3S/c22-17-10-20(25(23,24)12-5-6-12)8-7-15(17)18-14-4-2-1-3-13(14)16-9-19-11-21(16)18/h1-4,9,11-12,15,17-18,22H,5-8,10H2/t15-,17-,18-/m1/s1
InChIKeyBOYCPBJUUPNABO-KBAYOESNSA-N
XLogP1.63
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol?
The IUPAC name of (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol (CID 129282491) is (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol is O=S(=O)(C1CC1)N1CC[C@@H]([C@H]2c3ccccc3-c3cncn32)[C@H](O)C1.
What is the InChIKey of (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol?
The InChIKey is BOYCPBJUUPNABO-KBAYOESNSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-17-10-20(25(23,24)12-5-6-12)8-7-15(17)18-14-4-2-1-3-13(14)16-9-19-11-21(16)18/h1-4,9,11-12,15,17-18,22H,5-8,10H2/t15-,17-,18-/m1/s1.
What are the key properties of (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol?
(3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol has a molecular weight of 359.45 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-cyclopropylsulfonyl-4-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]piperidin-3-ol is sourced from PubChem (CID 129282491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).