2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid

C28H39N3O4 — CID 163097487

About 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid

2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 163097487) has the molecular formula C28H39N3O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
• PubChem CID: 163097487
• Molecular Formula: C28H39N3O4
• Molecular Weight: 481.64 g/mol
• Exact Mass: 481.29
• IUPAC Name: 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccc2nc(CC3CC(C(C)C)C(CNC(=O)C4CCCCC4C(=O)O)C=C3C)[nH]c2c1
• InChI: InChI=1S/C28H39N3O4/c1-16(2)23-12-18(13-26-30-24-10-9-20(35-4)14-25(24)31-26)17(3)11-19(23)15-29-27(32)21-7-5-6-8-22(21)28(33)34/h9-11,14,16,18-19,21-23H,5-8,12-13,15H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)
• InChIKey: OWRPIZYLRCIWQX-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.64
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid (CID 163097487) is 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid is COc1ccc2nc(CC3CC(C(C)C)C(CNC(=O)C4CCCCC4C(=O)O)C=C3C)[nH]c2c1.

What is the InChIKey of 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?

The InChIKey is OWRPIZYLRCIWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O4/c1-16(2)23-12-18(13-26-30-24-10-9-20(35-4)14-25(24)31-26)17(3)11-19(23)15-29-27(32)21-7-5-6-8-22(21)28(33)34/h9-11,14,16,18-19,21-23H,5-8,12-13,15H2,1-4H3,(H,29,32)(H,30,31)(H,33,34).

What are the key properties of 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid?

2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 481.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163097487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).