6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile

C23H26N4O4 — CID 134261036

About 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile

6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile (PubChem CID 134261036) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile
• PubChem CID: 134261036
• Molecular Formula: C23H26N4O4
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.20
• IUPAC Name: 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile
• SMILES: Cc1c(C(O)CN2CC[C@@H](NC(O)Cc3ccc(C#N)cn3)C2)ccc2c1COC2=O
• InChI: InChI=1S/C23H26N4O4/c1-14-18(4-5-19-20(14)13-31-23(19)30)21(28)12-27-7-6-17(11-27)26-22(29)8-16-3-2-15(9-24)10-25-16/h2-5,10,17,21-22,26,28-29H,6-8,11-13H2,1H3/t17-,21?,22?/m1/s1
• InChIKey: HXUXNUGTWBKCRY-PPNDLDFTSA-N
• XLogP: 1.19
• TPSA: 118.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile (CID 134261036) is 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile is Cc1c(C(O)CN2CC[C@@H](NC(O)Cc3ccc(C#N)cn3)C2)ccc2c1COC2=O.

What is the InChIKey of 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile?

The InChIKey is HXUXNUGTWBKCRY-PPNDLDFTSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-14-18(4-5-19-20(14)13-31-23(19)30)21(28)12-27-7-6-17(11-27)26-22(29)8-16-3-2-15(9-24)10-25-16/h2-5,10,17,21-22,26,28-29H,6-8,11-13H2,1H3/t17-,21?,22?/m1/s1.

What are the key properties of 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile?

6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile has a molecular weight of 422.49 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-hydroxy-2-[[(3R)-1-[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]amino]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 134261036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).