1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol

C29H31N5O2 — CID 158681323

About 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol

1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol (PubChem CID 158681323) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol.

Molecular Properties

• Compound Name: 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol
• PubChem CID: 158681323
• Molecular Formula: C29H31N5O2
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.25
• IUPAC Name: 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol
• SMILES: [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3nccn3c2-c2ccc(C)c(C(C)O)c2)cc1
• InChI: InChI=1S/C29H31N5O2/c1-19-7-8-23(16-25(19)20(2)35)27-26(22-9-11-24(30-3)12-10-22)32-29(28-31-13-15-34(27)28)36-18-21-6-5-14-33(4)17-21/h7-13,15-16,20-21,35H,5-6,14,17-18H2,1-2,4H3/t20?,21-/m1/s1
• InChIKey: IFDYEHNSOADNRB-BPGUCPLFSA-N
• XLogP: 5.70
• TPSA: 67.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol?

The IUPAC name of 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol (CID 158681323) is 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol.

What is the SMILES notation for 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol?

The canonical SMILES for 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol is [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3nccn3c2-c2ccc(C)c(C(C)O)c2)cc1.

What is the InChIKey of 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol?

The InChIKey is IFDYEHNSOADNRB-BPGUCPLFSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-19-7-8-23(16-25(19)20(2)35)27-26(22-9-11-24(30-3)12-10-22)32-29(28-31-13-15-34(27)28)36-18-21-6-5-14-33(4)17-21/h7-13,15-16,20-21,35H,5-6,14,17-18H2,1-2,4H3/t20?,21-/m1/s1.

What are the key properties of 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol?

1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol has a molecular weight of 481.60 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,2-a]pyrazin-5-yl]-2-methylphenyl]ethanol is sourced from PubChem (CID 158681323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).