6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile

C24H26N4O3 — CID 130348912

About 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile

6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile (PubChem CID 130348912) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile
• PubChem CID: 130348912
• Molecular Formula: C24H26N4O3
• Molecular Weight: 418.50 g/mol
• Exact Mass: 418.20
• IUPAC Name: 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile
• SMILES: Cc1c(CCN2CC3CN(CC(O)c4ccc(C#N)cn4)C3C2)ccc2c1COC2=O
• InChI: InChI=1S/C24H26N4O3/c1-15-17(3-4-19-20(15)14-31-24(19)30)6-7-27-10-18-11-28(22(18)12-27)13-23(29)21-5-2-16(8-25)9-26-21/h2-5,9,18,22-23,29H,6-7,10-14H2,1H3
• InChIKey: ASVSECWHWNAEFJ-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 89.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.50
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile (CID 130348912) is 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile is Cc1c(CCN2CC3CN(CC(O)c4ccc(C#N)cn4)C3C2)ccc2c1COC2=O.

What is the InChIKey of 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile?

The InChIKey is ASVSECWHWNAEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-15-17(3-4-19-20(15)14-31-24(19)30)6-7-27-10-18-11-28(22(18)12-27)13-23(29)21-5-2-16(8-25)9-26-21/h2-5,9,18,22-23,29H,6-7,10-14H2,1H3.

What are the key properties of 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile?

6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile has a molecular weight of 418.50 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-hydroxy-2-[3-[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]-3,6-diazabicyclo[3.2.0]heptan-6-yl]ethyl]pyridine-3-carbonitrile is sourced from PubChem (CID 130348912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).