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

C29H30N6O3 — CID 147272436

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

methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate (PubChem CID 147272436) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate
• PubChem CID: 147272436
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate
• SMILES: [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2ccc(N(C)C(=O)OC)cc2)cc1
• InChI: InChI=1S/C29H30N6O3/c1-30-23-11-7-21(8-12-23)26-27(22-9-13-24(14-10-22)34(3)29(36)37-4)35-19-31-16-25(35)28(32-26)38-18-20-6-5-15-33(2)17-20/h7-14,16,19-20H,5-6,15,17-18H2,2-4H3/t20-/m1/s1
• InChIKey: CQRQJHFEGBSJDP-HXUWFJFHSA-N
• XLogP: 5.54
• TPSA: 76.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate (CID 147272436) is methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate.

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

The canonical SMILES for methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate is [C-]#[N+]c1ccc(-c2nc(OC[C@@H]3CCCN(C)C3)c3cncn3c2-c2ccc(N(C)C(=O)OC)cc2)cc1.

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

The InChIKey is CQRQJHFEGBSJDP-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-30-23-11-7-21(8-12-23)26-27(22-9-13-24(14-10-22)34(3)29(36)37-4)35-19-31-16-25(35)28(32-26)38-18-20-6-5-15-33(2)17-20/h7-14,16,19-20H,5-6,15,17-18H2,2-4H3/t20-/m1/s1.

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

methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate has a molecular weight of 510.60 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[6-(4-isocyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 147272436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).