6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile

C28H32N4O3 — CID 134549251

About 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile

6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile (PubChem CID 134549251) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile
• PubChem CID: 134549251
• Molecular Formula: C28H32N4O3
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.25
• IUPAC Name: 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile
• SMILES: Cc1c([C@@H](O)CN2CC3CCCC2CC32CCN(c3ccc(C#N)cn3)C2)ccc2c1COC2=O
• InChI: InChI=1S/C28H32N4O3/c1-18-22(6-7-23-24(18)16-35-27(23)34)25(33)15-32-14-20-3-2-4-21(32)11-28(20)9-10-31(17-28)26-8-5-19(12-29)13-30-26/h5-8,13,20-21,25,33H,2-4,9-11,14-17H2,1H3/t20?,21?,25-,28?/m0/s1
• InChIKey: SENWOZPAAQEYOW-ADJFCPFCSA-N
• XLogP: 3.74
• TPSA: 89.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile (CID 134549251) is 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile is Cc1c([C@@H](O)CN2CC3CCCC2CC32CCN(c3ccc(C#N)cn3)C2)ccc2c1COC2=O.

What is the InChIKey of 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile?

The InChIKey is SENWOZPAAQEYOW-ADJFCPFCSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-18-22(6-7-23-24(18)16-35-27(23)34)25(33)15-32-14-20-3-2-4-21(32)11-28(20)9-10-31(17-28)26-8-5-19(12-29)13-30-26/h5-8,13,20-21,25,33H,2-4,9-11,14-17H2,1H3/t20?,21?,25-,28?/m0/s1.

What are the key properties of 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile?

6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile has a molecular weight of 472.59 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]spiro[6-azabicyclo[3.2.2]nonane-8,3'-pyrrolidine]-1'-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 134549251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).