2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one

C26H34N3O5+ — CID 163748885

About 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one

2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one (PubChem CID 163748885) has the molecular formula C26H34N3O5+ and a molecular weight of 468.57 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one
• PubChem CID: 163748885
• Molecular Formula: C26H34N3O5+
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.25
• IUPAC Name: 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one
• SMILES: O=C1CCC(N2Cc3cc(OC4CCCC4N4CCC5(CCOCC5)C4)ccc3C2=O)C(O)=[NH+]1
• InChI: InChI=1S/C26H33N3O5/c30-23-7-6-21(24(31)27-23)29-15-17-14-18(4-5-19(17)25(29)32)34-22-3-1-2-20(22)28-11-8-26(16-28)9-12-33-13-10-26/h4-5,14,20-22H,1-3,6-13,15-16H2,(H,27,30,31)/p+1
• InChIKey: LOGWUXXOOBDZFA-UHFFFAOYSA-O
• XLogP: 1.17
• TPSA: 93.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one?

The IUPAC name of 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one (CID 163748885) is 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one.

What is the SMILES notation for 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one?

The canonical SMILES for 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one is O=C1CCC(N2Cc3cc(OC4CCCC4N4CCC5(CCOCC5)C4)ccc3C2=O)C(O)=[NH+]1.

What is the InChIKey of 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one?

The InChIKey is LOGWUXXOOBDZFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H33N3O5/c30-23-7-6-21(24(31)27-23)29-15-17-14-18(4-5-19(17)25(29)32)34-22-3-1-2-20(22)28-11-8-26(16-28)9-12-33-13-10-26/h4-5,14,20-22H,1-3,6-13,15-16H2,(H,27,30,31)/p+1.

What are the key properties of 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one?

2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one has a molecular weight of 468.57 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[2-(8-oxa-2-azaspiro[4.5]decan-2-yl)cyclopentyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 163748885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).