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

C29H43N5O4 — CID 162654936

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

(2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162654936) has the molecular formula C29H43N5O4 and a molecular weight of 525.69 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162654936
• Molecular Formula: C29H43N5O4
• Molecular Weight: 525.69 g/mol
• Exact Mass: 525.33
• IUPAC Name: (2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(OC)nc2OC)[nH]1
• InChI: InChI=1S/C29H43N5O4/c1-5-20(35)10-8-7-9-11-23(32-27(36)22-18-29(22)14-16-34(6-2)17-15-29)26-30-19-24(31-26)21-12-13-25(37-3)33-28(21)38-4/h12-13,19,22-23H,5-11,14-18H2,1-4H3,(H,30,31)(H,32,36)/t22-,23+/m1/s1
• InChIKey: UATFOQLTQPSSIR-PKTZIBPZSA-N
• XLogP: 4.70
• TPSA: 109.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.69
LogP ≤ 5	4.70
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-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162654936) is (2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2ccc(OC)nc2OC)[nH]1.

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

The InChIKey is UATFOQLTQPSSIR-PKTZIBPZSA-N. The full InChI is InChI=1S/C29H43N5O4/c1-5-20(35)10-8-7-9-11-23(32-27(36)22-18-29(22)14-16-34(6-2)17-15-29)26-30-19-24(31-26)21-12-13-25(37-3)33-28(21)38-4/h12-13,19,22-23H,5-11,14-18H2,1-4H3,(H,30,31)(H,32,36)/t22-,23+/m1/s1.

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

(2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 4.70, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[5-(2,6-dimethoxy-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-ethyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162654936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).