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

C28H41N5O3 — CID 162649990

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

(2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162649990) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162649990
• Molecular Formula: C28H41N5O3
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.32
• IUPAC Name: (2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-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)c1ncc(-c2ccc(C)nc2OC)[nH]1
• InChI: InChI=1S/C28H41N5O3/c1-5-20(34)9-7-6-8-10-23(32-26(35)22-17-28(22)13-15-33(3)16-14-28)25-29-18-24(31-25)21-12-11-19(2)30-27(21)36-4/h11-12,18,22-23H,5-10,13-17H2,1-4H3,(H,29,31)(H,32,35)/t22-,23+/m1/s1
• InChIKey: RELJJJHPPLUJSV-PKTZIBPZSA-N
• XLogP: 4.61
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	4.61
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 (2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide (CID 162649990) is (2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-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)c1ncc(-c2ccc(C)nc2OC)[nH]1.

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

The InChIKey is RELJJJHPPLUJSV-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H41N5O3/c1-5-20(34)9-7-6-8-10-23(32-26(35)22-17-28(22)13-15-33(3)16-14-28)25-29-18-24(31-25)21-12-11-19(2)30-27(21)36-4/h11-12,18,22-23H,5-10,13-17H2,1-4H3,(H,29,31)(H,32,35)/t22-,23+/m1/s1.

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

(2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 495.67 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-[5-(2-methoxy-6-methyl-3-pyridinyl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162649990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).