(2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

C29H40N8O2 — CID 162662124

About (2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide

(2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 162662124) has the molecular formula C29H40N8O2 and a molecular weight of 532.69 g/mol. Its IUPAC name is (2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
• PubChem CID: 162662124
• Molecular Formula: C29H40N8O2
• Molecular Weight: 532.69 g/mol
• Exact Mass: 532.33
• IUPAC Name: (2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
• SMILES: CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc(-n3cc(C)cn3)nc2)[nH]1
• InChI: InChI=1S/C29H40N8O2/c1-4-22(38)8-6-5-7-9-24(35-27(39)23-14-29(23)10-12-36(3)13-11-29)26-30-18-25(34-26)21-16-31-28(32-17-21)37-19-20(2)15-33-37/h15-19,23-24H,4-14H2,1-3H3,(H,30,34)(H,35,39)/t23-,24+/m1/s1
• InChIKey: PSZVSGYNQFTAQI-RPWUZVMVSA-N
• XLogP: 4.18
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.69
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide (CID 162662124) is (2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide.

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

The canonical SMILES for (2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cnc(-n3cc(C)cn3)nc2)[nH]1.

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

The InChIKey is PSZVSGYNQFTAQI-RPWUZVMVSA-N. The full InChI is InChI=1S/C29H40N8O2/c1-4-22(38)8-6-5-7-9-24(35-27(39)23-14-29(23)10-12-36(3)13-11-29)26-30-18-25(34-26)21-16-31-28(32-17-21)37-19-20(2)15-33-37/h15-19,23-24H,4-14H2,1-3H3,(H,30,34)(H,35,39)/t23-,24+/m1/s1.

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

(2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 532.69 g/mol, XLogP of 4.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-methyl-N-[(1S)-1-[5-[2-(4-methylpyrazol-1-yl)pyrimidin-5-yl]-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 162662124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).