(2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

C28H38N6O3 — CID 162651205

About (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide

(2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162651205) has the molecular formula C28H38N6O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162651205
• Molecular Formula: C28H38N6O3
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.30
• IUPAC Name: (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2cccnc2OC)nc1C#N
• InChI: InChI=1S/C28H38N6O3/c1-4-19(35)9-6-5-7-11-22(32-26(36)21-17-28(21)12-15-34(2)16-13-28)24-23(18-29)31-25(33-24)20-10-8-14-30-27(20)37-3/h8,10,14,21-22H,4-7,9,11-13,15-17H2,1-3H3,(H,31,33)(H,32,36)/t21-,22+/m1/s1
• InChIKey: WKXRYMCWFRFGGI-YADHBBJMSA-N
• XLogP: 4.17
• TPSA: 124.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162651205) is (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2cccnc2OC)nc1C#N.

What is the InChIKey of (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The InChIKey is WKXRYMCWFRFGGI-YADHBBJMSA-N. The full InChI is InChI=1S/C28H38N6O3/c1-4-19(35)9-6-5-7-11-22(32-26(36)21-17-28(21)12-15-34(2)16-13-28)24-23(18-29)31-25(33-24)20-10-8-14-30-27(20)37-3/h8,10,14,21-22H,4-7,9,11-13,15-17H2,1-3H3,(H,31,33)(H,32,36)/t21-,22+/m1/s1.

What are the key properties of (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

(2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 506.65 g/mol, XLogP of 4.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[4-cyano-2-(2-methoxy-3-pyridinyl)-1H-imidazol-5-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162651205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).