4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine

C18H28N6O — CID 97392116

About 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine

4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine (PubChem CID 97392116) has the molecular formula C18H28N6O and a molecular weight of 344.46 g/mol. Its IUPAC name is 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine.

Molecular Properties

• Compound Name: 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
• PubChem CID: 97392116
• Molecular Formula: C18H28N6O
• Molecular Weight: 344.46 g/mol
• Exact Mass: 344.23
• IUPAC Name: 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine
• SMILES: Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2Cc2nccn2C)cn1
• InChI: InChI=1S/C18H28N6O/c1-21-6-4-19-18(21)14-24-5-3-16(23-7-9-25-10-8-23)17(24)11-15-12-20-22(2)13-15/h4,6,12-13,16-17H,3,5,7-11,14H2,1-2H3/t16-,17+/m1/s1
• InChIKey: NLARFFMFYXUZED-SJORKVTESA-N
• XLogP: 0.67
• TPSA: 51.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.46
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine?

The IUPAC name of 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine (CID 97392116) is 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine.

What is the SMILES notation for 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine?

The canonical SMILES for 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine is Cn1cc(C[C@H]2[C@H](N3CCOCC3)CCN2Cc2nccn2C)cn1.

What is the InChIKey of 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine?

The InChIKey is NLARFFMFYXUZED-SJORKVTESA-N. The full InChI is InChI=1S/C18H28N6O/c1-21-6-4-19-18(21)14-24-5-3-16(23-7-9-25-10-8-23)17(24)11-15-12-20-22(2)13-15/h4,6,12-13,16-17H,3,5,7-11,14H2,1-2H3/t16-,17+/m1/s1.

What are the key properties of 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine?

4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine has a molecular weight of 344.46 g/mol, XLogP of 0.67, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,3R)-1-[(1-methylimidazol-2-yl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-3-yl]morpholine is sourced from PubChem (CID 97392116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).