N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide

C29H37N5O3 — CID 162506701

About N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide (PubChem CID 162506701) has the molecular formula C29H37N5O3 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide
• PubChem CID: 162506701
• Molecular Formula: C29H37N5O3
• Molecular Weight: 503.65 g/mol
• Exact Mass: 503.29
• IUPAC Name: N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)C1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1
• InChI: InChI=1S/C29H37N5O3/c1-4-20(35)11-6-5-7-13-24(32-27(36)22-15-29(22)17-34(2)18-29)26-30-16-25(31-26)21-14-19-10-8-9-12-23(19)33-28(21)37-3/h8-10,12,14,16,22,24H,4-7,11,13,15,17-18H2,1-3H3,(H,30,31)(H,32,36)/t22?,24-/m0/s1
• InChIKey: WTZPQXWWWHBXMA-GITCGBDTSA-N
• XLogP: 4.67
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.65
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide?

The IUPAC name of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide (CID 162506701) is N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide.

What is the SMILES notation for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide?

The canonical SMILES for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1CC12CN(C)C2)c1ncc(-c2cc3ccccc3nc2OC)[nH]1.

What is the InChIKey of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide?

The InChIKey is WTZPQXWWWHBXMA-GITCGBDTSA-N. The full InChI is InChI=1S/C29H37N5O3/c1-4-20(35)11-6-5-7-13-24(32-27(36)22-15-29(22)17-34(2)18-29)26-30-16-25(31-26)21-14-19-10-8-9-12-23(19)33-28(21)37-3/h8-10,12,14,16,22,24H,4-7,11,13,15,17-18H2,1-3H3,(H,30,31)(H,32,36)/t22?,24-/m0/s1.

What are the key properties of N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide?

N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide has a molecular weight of 503.65 g/mol, XLogP of 4.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-(2-methoxyquinolin-3-yl)-1H-imidazol-2-yl]-7-oxononyl]-5-methyl-5-azaspiro[2.3]hexane-2-carboxamide is sourced from PubChem (CID 162506701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).