2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid

C32H41N5O4 — CID 166729453

About 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid

2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid (PubChem CID 166729453) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid
• PubChem CID: 166729453
• Molecular Formula: C32H41N5O4
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.32
• IUPAC Name: 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid
• SMILES: CCC(=O)CCCCCC(NC(=O)C1(C)CC12CCN(C(=O)O)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1
• InChI: InChI=1S/C32H41N5O4/c1-4-24(38)8-6-5-7-9-26(36-29(39)31(3)20-32(31)14-16-37(17-15-32)30(40)41)28-33-19-27(35-28)23-12-13-25-22(18-23)11-10-21(2)34-25/h10-13,18-19,26H,4-9,14-17,20H2,1-3H3,(H,33,35)(H,36,39)(H,40,41)
• InChIKey: RACLJCUXVBQMQW-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid?

The IUPAC name of 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid (CID 166729453) is 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid.

What is the SMILES notation for 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid?

The canonical SMILES for 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid is CCC(=O)CCCCCC(NC(=O)C1(C)CC12CCN(C(=O)O)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1.

What is the InChIKey of 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid?

The InChIKey is RACLJCUXVBQMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-4-24(38)8-6-5-7-9-26(36-29(39)31(3)20-32(31)14-16-37(17-15-32)30(40)41)28-33-19-27(35-28)23-12-13-25-22(18-23)11-10-21(2)34-25/h10-13,18-19,26H,4-9,14-17,20H2,1-3H3,(H,33,35)(H,36,39)(H,40,41).

What are the key properties of 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid?

2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid has a molecular weight of 559.71 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[1-[5-(2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]carbamoyl]-6-azaspiro[2.5]octane-6-carboxylic acid is sourced from PubChem (CID 166729453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).