(1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole

C37H52N2 — CID 166958987

About (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole

(1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole (PubChem CID 166958987) has the molecular formula C37H52N2 and a molecular weight of 524.84 g/mol. Its IUPAC name is (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole.

Molecular Properties

• Compound Name: (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole
• PubChem CID: 166958987
• Molecular Formula: C37H52N2
• Molecular Weight: 524.84 g/mol
• Exact Mass: 524.41
• IUPAC Name: (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole
• SMILES: Cc1ccccc1N1C(c2c(C)cccc2C)N2C(C)(C3CCCCC3)C=CC2(C2CCCCCCC2)[C@@H]1C
• InChI: InChI=1S/C37H52N2/c1-27-17-14-15-24-33(27)38-30(4)37(32-22-10-7-6-8-11-23-32)26-25-36(5,31-20-12-9-13-21-31)39(37)35(38)34-28(2)18-16-19-29(34)3/h14-19,24-26,30-32,35H,6-13,20-23H2,1-5H3/t30-,35?,36?,37?/m0/s1
• InChIKey: MFOICPSPZUSYNX-PKXQGYEJSA-N
• XLogP: 9.83
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.84
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole?

The IUPAC name of (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole (CID 166958987) is (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole.

What is the SMILES notation for (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole?

The canonical SMILES for (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole is Cc1ccccc1N1C(c2c(C)cccc2C)N2C(C)(C3CCCCC3)C=CC2(C2CCCCCCC2)[C@@H]1C.

What is the InChIKey of (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole?

The InChIKey is MFOICPSPZUSYNX-PKXQGYEJSA-N. The full InChI is InChI=1S/C37H52N2/c1-27-17-14-15-24-33(27)38-30(4)37(32-22-10-7-6-8-11-23-32)26-25-36(5,31-20-12-9-13-21-31)39(37)35(38)34-28(2)18-16-19-29(34)3/h14-19,24-26,30-32,35H,6-13,20-23H2,1-5H3/t30-,35?,36?,37?/m0/s1.

What are the key properties of (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole?

(1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole has a molecular weight of 524.84 g/mol, XLogP of 9.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-5-cyclohexyl-7a-cyclooctyl-3-(2,6-dimethylphenyl)-1,5-dimethyl-2-(2-methylphenyl)-1,3-dihydropyrrolo[1,2-c]imidazole is sourced from PubChem (CID 166958987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).