4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile

C39H37N3 — CID 174077946

About 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile

4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile (PubChem CID 174077946) has the molecular formula C39H37N3 and a molecular weight of 547.75 g/mol. Its IUPAC name is 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile
• PubChem CID: 174077946
• Molecular Formula: C39H37N3
• Molecular Weight: 547.75 g/mol
• Exact Mass: 547.30
• IUPAC Name: 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile
• SMILES: CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc(-c4cc(-c5cccc6ccccc56)nc(-c5ccc(C#N)cc5)n4)cc3)(C1)C2
• InChI: InChI=1S/C39H37N3/c1-3-27-20-29-19-26(2)22-39(23-27,24-29)33-17-15-31(16-18-33)36-21-37(35-10-6-8-30-7-4-5-9-34(30)35)42-38(41-36)32-13-11-28(25-40)12-14-32/h4-18,21,26-27,29H,3,19-20,22-24H2,1-2H3/t26-,27+,29-,39?/m0/s1
• InChIKey: VWCNHJCGNSSRII-RPGQKXLDSA-N
• XLogP: 10.00
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.75
LogP ≤ 5	10.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile?

The IUPAC name of 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile (CID 174077946) is 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile.

What is the SMILES notation for 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile?

The canonical SMILES for 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile is CC[C@@H]1C[C@@H]2C[C@H](C)CC(c3ccc(-c4cc(-c5cccc6ccccc56)nc(-c5ccc(C#N)cc5)n4)cc3)(C1)C2.

What is the InChIKey of 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile?

The InChIKey is VWCNHJCGNSSRII-RPGQKXLDSA-N. The full InChI is InChI=1S/C39H37N3/c1-3-27-20-29-19-26(2)22-39(23-27,24-29)33-17-15-31(16-18-33)36-21-37(35-10-6-8-30-7-4-5-9-34(30)35)42-38(41-36)32-13-11-28(25-40)12-14-32/h4-18,21,26-27,29H,3,19-20,22-24H2,1-2H3/t26-,27+,29-,39?/m0/s1.

What are the key properties of 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile?

4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile has a molecular weight of 547.75 g/mol, XLogP of 10.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[(3R,5S,7S)-3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-naphthalen-1-ylpyrimidin-2-yl]benzonitrile is sourced from PubChem (CID 174077946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).