(2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol

C21H25N3O4S — CID 137387032

About (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol

(2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol (PubChem CID 137387032) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol.

Molecular Properties

• Compound Name: (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
• PubChem CID: 137387032
• Molecular Formula: C21H25N3O4S
• Molecular Weight: 415.52 g/mol
• Exact Mass: 415.16
• IUPAC Name: (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol
• SMILES: O=S(=O)(C1COC1)N1CCC2(CC1)C[C@H]([C@@H]1c3ccccc3-c3cncn31)[C@@H]2O
• InChI: InChI=1S/C21H25N3O4S/c25-20-17(19-16-4-2-1-3-15(16)18-10-22-13-24(18)19)9-21(20)5-7-23(8-6-21)29(26,27)14-11-28-12-14/h1-4,10,13-14,17,19-20,25H,5-9,11-12H2/t17-,19+,20+/m1/s1
• InChIKey: NDVBSSZDHWMLKI-HOJAQTOUSA-N
• XLogP: 1.64
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.52
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol?

The IUPAC name of (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol (CID 137387032) is (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol.

What is the SMILES notation for (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol?

The canonical SMILES for (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol is O=S(=O)(C1COC1)N1CCC2(CC1)C[C@H]([C@@H]1c3ccccc3-c3cncn31)[C@@H]2O.

What is the InChIKey of (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol?

The InChIKey is NDVBSSZDHWMLKI-HOJAQTOUSA-N. The full InChI is InChI=1S/C21H25N3O4S/c25-20-17(19-16-4-2-1-3-15(16)18-10-22-13-24(18)19)9-21(20)5-7-23(8-6-21)29(26,27)14-11-28-12-14/h1-4,10,13-14,17,19-20,25H,5-9,11-12H2/t17-,19+,20+/m1/s1.

What are the key properties of (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol?

(2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol has a molecular weight of 415.52 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-[(5R)-5H-imidazo[5,1-a]isoindol-5-yl]-7-(oxetan-3-ylsulfonyl)-7-azaspiro[3.5]nonan-3-ol is sourced from PubChem (CID 137387032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).