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

C24H27N4O4+ — CID 163481351

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

2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one (PubChem CID 163481351) has the molecular formula C24H27N4O4+ and a molecular weight of 435.50 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2S)-2-(pyridin-4-ylmethylamino)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-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one
• PubChem CID: 163481351
• Molecular Formula: C24H27N4O4+
• Molecular Weight: 435.50 g/mol
• Exact Mass: 435.20
• IUPAC Name: 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one
• SMILES: O=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4NCc4ccncc4)ccc3C2=O)C(O)=[NH+]1
• InChI: InChI=1S/C24H26N4O4/c29-22-7-6-20(23(30)27-22)28-14-16-12-17(4-5-18(16)24(28)31)32-21-3-1-2-19(21)26-13-15-8-10-25-11-9-15/h4-5,8-12,19-21,26H,1-3,6-7,13-14H2,(H,27,29,30)/p+1/t19-,20?,21+/m0/s1
• InChIKey: CEUQIQNGBHJKFD-SIGULFFNSA-O
• XLogP: 0.85
• TPSA: 105.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.50
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	3
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-[(1R,2S)-2-(pyridin-4-ylmethylamino)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-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one (CID 163481351) is 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2S)-2-(pyridin-4-ylmethylamino)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-[(1R,2S)-2-(pyridin-4-ylmethylamino)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-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one is O=C1CCC(N2Cc3cc(O[C@@H]4CCC[C@@H]4NCc4ccncc4)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-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one?

The InChIKey is CEUQIQNGBHJKFD-SIGULFFNSA-O. The full InChI is InChI=1S/C24H26N4O4/c29-22-7-6-20(23(30)27-22)28-14-16-12-17(4-5-18(16)24(28)31)32-21-3-1-2-19(21)26-13-15-8-10-25-11-9-15/h4-5,8-12,19-21,26H,1-3,6-7,13-14H2,(H,27,29,30)/p+1/t19-,20?,21+/m0/s1.

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

2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one has a molecular weight of 435.50 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 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-[(1R,2S)-2-(pyridin-4-ylmethylamino)cyclopentyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 163481351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).