2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one

C29H34N3O6+ — CID 163841956

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

2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one (PubChem CID 163841956) has the molecular formula C29H34N3O6+ and a molecular weight of 520.61 g/mol. Its IUPAC name is 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]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,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one
• PubChem CID: 163841956
• Molecular Formula: C29H34N3O6+
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.24
• IUPAC Name: 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one
• SMILES: COc1ccccc1OC1CN([C@@H]2CCCC[C@H]2Oc2ccc3c(c2)CN(C2CCC(=O)[NH+]=C2O)C3=O)C1
• InChI: InChI=1S/C29H33N3O6/c1-36-25-8-4-5-9-26(25)38-20-16-31(17-20)22-6-2-3-7-24(22)37-19-10-11-21-18(14-19)15-32(29(21)35)23-12-13-27(33)30-28(23)34/h4-5,8-11,14,20,22-24H,2-3,6-7,12-13,15-17H2,1H3,(H,30,33,34)/p+1/t22-,23?,24-/m1/s1
• InChIKey: OMTTYUWCQMGSGA-NZNOWSIYSA-O
• XLogP: 1.83
• TPSA: 102.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]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,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one (CID 163841956) is 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]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,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]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,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one is COc1ccccc1OC1CN([C@@H]2CCCC[C@H]2Oc2ccc3c(c2)CN(C2CCC(=O)[NH+]=C2O)C3=O)C1.

What is the InChIKey of 2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one?

The InChIKey is OMTTYUWCQMGSGA-NZNOWSIYSA-O. The full InChI is InChI=1S/C29H33N3O6/c1-36-25-8-4-5-9-26(25)38-20-16-31(17-20)22-6-2-3-7-24(22)37-19-10-11-21-18(14-19)15-32(29(21)35)23-12-13-27(33)30-28(23)34/h4-5,8-11,14,20,22-24H,2-3,6-7,12-13,15-17H2,1H3,(H,30,33,34)/p+1/t22-,23?,24-/m1/s1.

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

2-(2-hydroxy-6-oxo-4,5-dihydro-3H-pyridin-1-ium-3-yl)-5-[(1R,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one has a molecular weight of 520.61 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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,2R)-2-[3-(2-methoxyphenoxy)azetidin-1-yl]cyclohexyl]oxy-3H-isoindol-1-one is sourced from PubChem (CID 163841956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).