2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile

C31H41N3O4 — CID 130349429

About 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile

2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile (PubChem CID 130349429) has the molecular formula C31H41N3O4 and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile
• PubChem CID: 130349429
• Molecular Formula: C31H41N3O4
• Molecular Weight: 519.69 g/mol
• Exact Mass: 519.31
• IUPAC Name: 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile
• SMILES: CCC/C=C(\CCCC)c1cc(C2C[C@]3(CO)CC[C@](CO)(C2)O3)ccc1CCC(=O)c1ncc(C#N)[nH]1
• InChI: InChI=1S/C31H41N3O4/c1-3-5-7-22(8-6-4-2)27-15-24(25-16-30(20-35)13-14-31(17-25,21-36)38-30)10-9-23(27)11-12-28(37)29-33-19-26(18-32)34-29/h7,9-10,15,19,25,35-36H,3-6,8,11-14,16-17,20-21H2,1-2H3,(H,33,34)/b22-7+/t25?,30-,31+
• InChIKey: IKDCWFMLPWQATM-PKDSFWFSSA-N
• XLogP: 5.62
• TPSA: 119.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.69
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile?

The IUPAC name of 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile (CID 130349429) is 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile.

What is the SMILES notation for 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile?

The canonical SMILES for 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile is CCC/C=C(\CCCC)c1cc(C2C[C@]3(CO)CC[C@](CO)(C2)O3)ccc1CCC(=O)c1ncc(C#N)[nH]1.

What is the InChIKey of 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile?

The InChIKey is IKDCWFMLPWQATM-PKDSFWFSSA-N. The full InChI is InChI=1S/C31H41N3O4/c1-3-5-7-22(8-6-4-2)27-15-24(25-16-30(20-35)13-14-31(17-25,21-36)38-30)10-9-23(27)11-12-28(37)29-33-19-26(18-32)34-29/h7,9-10,15,19,25,35-36H,3-6,8,11-14,16-17,20-21H2,1-2H3,(H,33,34)/b22-7+/t25?,30-,31+.

What are the key properties of 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile?

2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile has a molecular weight of 519.69 g/mol, XLogP of 5.62, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(1S,5R)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-[(E)-non-4-en-5-yl]phenyl]propanoyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 130349429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).