methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate

C28H29N7O3 — CID 158689245

About methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate

methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate (PubChem CID 158689245) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate
• PubChem CID: 158689245
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate
• SMILES: [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2ccc(N(C)C(=O)OC)nc2)cc1
• InChI: InChI=1S/C28H29N7O3/c1-29-22-10-7-20(8-11-22)25-26(21-9-12-24(31-14-21)34(3)28(36)37-4)35-18-30-15-23(35)27(32-25)38-17-19-6-5-13-33(2)16-19/h7-12,14-15,18-19H,5-6,13,16-17H2,2-4H3/t19-/m1/s1
• InChIKey: IGDBQBLVBZEESU-LJQANCHMSA-N
• XLogP: 4.93
• TPSA: 89.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate (CID 158689245) is methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate.

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

The canonical SMILES for methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate is [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2ccc(N(C)C(=O)OC)nc2)cc1.

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

The InChIKey is IGDBQBLVBZEESU-LJQANCHMSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-29-22-10-7-20(8-11-22)25-26(21-9-12-24(31-14-21)34(3)28(36)37-4)35-18-30-15-23(35)27(32-25)38-17-19-6-5-13-33(2)16-19/h7-12,14-15,18-19H,5-6,13,16-17H2,2-4H3/t19-/m1/s1.

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

methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate has a molecular weight of 511.59 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[5-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]-2-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 158689245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).