(2S)-6-ethyl-N-[(1S)-1-[5-(4-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C29H41FN4O3 — CID 162506676

About (2S)-6-ethyl-N-[(1S)-1-[5-(4-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-ethyl-N-[(1S)-1-[5-(4-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162506676) 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-(4-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-(4-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162506676
• Molecular Formula: C29H41FN4O3
• Molecular Weight: 512.67 g/mol
• Exact Mass: 512.32
• IUPAC Name: (2S)-6-ethyl-N-[(1S)-1-[5-(4-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(-c2ccc(F)cc2OC)[nH]1
• InChI: InChI=1S/C29H41FN4O3/c1-4-21(35)9-7-6-8-10-24(33-28(36)23-18-29(23)13-15-34(5-2)16-14-29)27-31-19-25(32-27)22-12-11-20(30)17-26(22)37-3/h11-12,17,19,23-24H,4-10,13-16,18H2,1-3H3,(H,31,32)(H,33,36)/t23-,24+/m1/s1
• InChIKey: ANHJIJYJUFYCSW-RPWUZVMVSA-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-(4-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-(4-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162506676) is (2S)-6-ethyl-N-[(1S)-1-[5-(4-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-(4-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-(4-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(-c2ccc(F)cc2OC)[nH]1.

What is the InChIKey of (2S)-6-ethyl-N-[(1S)-1-[5-(4-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is ANHJIJYJUFYCSW-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H41FN4O3/c1-4-21(35)9-7-6-8-10-24(33-28(36)23-18-29(23)13-15-34(5-2)16-14-29)27-31-19-25(32-27)22-12-11-20(30)17-26(22)37-3/h11-12,17,19,23-24H,4-10,13-16,18H2,1-3H3,(H,31,32)(H,33,36)/t23-,24+/m1/s1.

What are the key properties of (2S)-6-ethyl-N-[(1S)-1-[5-(4-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-6-ethyl-N-[(1S)-1-[5-(4-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-(4-fluoro-2-methoxyphenyl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162506676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).