5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one

C21H28N3O4+ — CID 163911655

About 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one

5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one (PubChem CID 163911655) has the molecular formula C21H28N3O4+ and a molecular weight of 386.47 g/mol. Its IUPAC name is 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
• PubChem CID: 163911655
• Molecular Formula: C21H28N3O4+
• Molecular Weight: 386.47 g/mol
• Exact Mass: 386.21
• IUPAC Name: 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one
• SMILES: CCN(C)[C@H]1CCC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)[NH+]=C1O)C2=O
• InChI: InChI=1S/C21H27N3O4/c1-3-23(2)16-5-4-6-18(16)28-14-7-8-15-13(11-14)12-24(21(15)27)17-9-10-19(25)22-20(17)26/h7-8,11,16-18H,3-6,9-10,12H2,1-2H3,(H,22,25,26)/p+1/t16-,17?,18+/m0/s1
• InChIKey: QSPZQKHOACPBBZ-PXKIYYGHSA-O
• XLogP: 0.62
• TPSA: 84.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.47
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

The IUPAC name of 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one (CID 163911655) is 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one is CCN(C)[C@H]1CCC[C@H]1Oc1ccc2c(c1)CN(C1CCC(=O)[NH+]=C1O)C2=O.

What is the InChIKey of 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

The InChIKey is QSPZQKHOACPBBZ-PXKIYYGHSA-O. The full InChI is InChI=1S/C21H27N3O4/c1-3-23(2)16-5-4-6-18(16)28-14-7-8-15-13(11-14)12-24(21(15)27)17-9-10-19(25)22-20(17)26/h7-8,11,16-18H,3-6,9-10,12H2,1-2H3,(H,22,25,26)/p+1/t16-,17?,18+/m0/s1.

What are the key properties of 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one?

5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one has a molecular weight of 386.47 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S)-2-[ethyl(methyl)amino]cyclopentyl]oxy-2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 163911655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).