(2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C29H41FN4O3 — CID 162653173

About (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162653173) has the molecular formula C29H41FN4O3 and a molecular weight of 512.67 g/mol. Its IUPAC name is (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162653173
• Molecular Formula: C29H41FN4O3
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.32
• IUPAC Name: (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cccc(F)c2OC)[nH]1
• InChI: InChI=1S/C29H41FN4O3/c1-4-20(35)10-7-6-8-13-24(33-28(36)22-18-29(22)14-16-34(5-2)17-15-29)27-31-19-25(32-27)21-11-9-12-23(30)26(21)37-3/h9,11-12,19,22,24H,4-8,10,13-18H2,1-3H3,(H,31,32)(H,33,36)/t22-,24+/m1/s1
• InChIKey: CDTSTJLGPRPJJT-VWNXMTODSA-N
• XLogP: 5.43
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.67
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
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 (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162653173) is (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cccc(F)c2OC)[nH]1.

What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is CDTSTJLGPRPJJT-VWNXMTODSA-N. The full InChI is InChI=1S/C29H41FN4O3/c1-4-20(35)10-7-6-8-13-24(33-28(36)22-18-29(22)14-16-34(5-2)17-15-29)27-31-19-25(32-27)21-11-9-12-23(30)26(21)37-3/h9,11-12,19,22,24H,4-8,10,13-18H2,1-3H3,(H,31,32)(H,33,36)/t22-,24+/m1/s1.

What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 512.67 g/mol, XLogP of 5.43, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-ethyl-N-[(1S)-1-[5-(3-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162653173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).