6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C23H26N4O2 — CID 167423631

About 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 167423631) has the molecular formula C23H26N4O2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• PubChem CID: 167423631
• Molecular Formula: C23H26N4O2
• Molecular Weight: 390.49 g/mol
• Exact Mass: 390.21
• IUPAC Name: 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• SMILES: C[C@H](OCCC(=O)N1CC2CC[C@@H](C1)N2c1ccc(C#N)cn1)c1ccccc1
• InChI: InChI=1S/C23H26N4O2/c1-17(19-5-3-2-4-6-19)29-12-11-23(28)26-15-20-8-9-21(16-26)27(20)22-10-7-18(13-24)14-25-22/h2-7,10,14,17,20-21H,8-9,11-12,15-16H2,1H3/t17-,20-,21?/m0/s1
• InChIKey: GZUCQRSHFIFFAE-LTGDSAQFSA-N
• XLogP: 3.30
• TPSA: 69.46 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.49
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 167423631) is 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is C[C@H](OCCC(=O)N1CC2CC[C@@H](C1)N2c1ccc(C#N)cn1)c1ccccc1.

What is the InChIKey of 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The InChIKey is GZUCQRSHFIFFAE-LTGDSAQFSA-N. The full InChI is InChI=1S/C23H26N4O2/c1-17(19-5-3-2-4-6-19)29-12-11-23(28)26-15-20-8-9-21(16-26)27(20)22-10-7-18(13-24)14-25-22/h2-7,10,14,17,20-21H,8-9,11-12,15-16H2,1H3/t17-,20-,21?/m0/s1.

What are the key properties of 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 390.49 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5S)-3-[3-[(1S)-1-phenylethoxy]propanoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 167423631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).