1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine

C31H46N4O2 — CID 162943165

About 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine

1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (PubChem CID 162943165) has the molecular formula C31H46N4O2 and a molecular weight of 506.74 g/mol. Its IUPAC name is 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
• PubChem CID: 162943165
• Molecular Formula: C31H46N4O2
• Molecular Weight: 506.74 g/mol
• Exact Mass: 506.36
• IUPAC Name: 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine
• SMILES: C=C(Cc1cc2ccccc2[nH]1)C1CCC(O)(C2CCCCC2)C2CCC(O)(CCN/C(N)=N/C)C2C1
• InChI: InChI=1S/C31H46N4O2/c1-21(18-25-19-23-8-6-7-11-28(23)35-25)22-12-15-31(37,24-9-4-3-5-10-24)26-13-14-30(36,27(26)20-22)16-17-34-29(32)33-2/h6-8,11,19,22,24,26-27,35-37H,1,3-5,9-10,12-18,20H2,2H3,(H3,32,33,34)
• InChIKey: GAGNQSOUHSJSLN-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 106.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.74
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?

The IUPAC name of 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine (CID 162943165) is 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine.

What is the SMILES notation for 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?

The canonical SMILES for 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is C=C(Cc1cc2ccccc2[nH]1)C1CCC(O)(C2CCCCC2)C2CCC(O)(CCN/C(N)=N/C)C2C1.

What is the InChIKey of 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?

The InChIKey is GAGNQSOUHSJSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4O2/c1-21(18-25-19-23-8-6-7-11-28(23)35-25)22-12-15-31(37,24-9-4-3-5-10-24)26-13-14-30(36,27(26)20-22)16-17-34-29(32)33-2/h6-8,11,19,22,24,26-27,35-37H,1,3-5,9-10,12-18,20H2,2H3,(H3,32,33,34).

What are the key properties of 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine?

1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine has a molecular weight of 506.74 g/mol, XLogP of 5.06, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-cyclohexyl-1,4-dihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-2-methylguanidine is sourced from PubChem (CID 162943165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).