1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid

C29H30N6O3 — CID 118647559

About 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid

1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid (PubChem CID 118647559) has the molecular formula C29H30N6O3 and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid.

Molecular Properties

• Compound Name: 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid
• PubChem CID: 118647559
• Molecular Formula: C29H30N6O3
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.24
• IUPAC Name: 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid
• SMILES: CC(NC(=O)O)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)c3cncn23)cc1
• InChI: InChI=1S/C29H30N6O3/c1-19(32-29(36)37)22-9-11-24(12-10-22)27-26(23-7-5-20(14-30)6-8-23)33-28(25-15-31-18-35(25)27)38-17-21-4-3-13-34(2)16-21/h5-12,15,18-19,21,32H,3-4,13,16-17H2,1-2H3,(H,36,37)/t19?,21-/m1/s1
• InChIKey: RHEMDYUUZUWMKJ-VGAJERRHSA-N
• XLogP: 4.98
• TPSA: 115.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid?

The IUPAC name of 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid (CID 118647559) is 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid.

What is the SMILES notation for 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid?

The canonical SMILES for 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid is CC(NC(=O)O)c1ccc(-c2c(-c3ccc(C#N)cc3)nc(OC[C@@H]3CCCN(C)C3)c3cncn23)cc1.

What is the InChIKey of 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid?

The InChIKey is RHEMDYUUZUWMKJ-VGAJERRHSA-N. The full InChI is InChI=1S/C29H30N6O3/c1-19(32-29(36)37)22-9-11-24(12-10-22)27-26(23-7-5-20(14-30)6-8-23)33-28(25-15-31-18-35(25)27)38-17-21-4-3-13-34(2)16-21/h5-12,15,18-19,21,32H,3-4,13,16-17H2,1-2H3,(H,36,37)/t19?,21-/m1/s1.

What are the key properties of 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid?

1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid has a molecular weight of 510.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(4-cyanophenyl)-8-[[(3R)-1-methylpiperidin-3-yl]methoxy]imidazo[1,5-a]pyrazin-5-yl]phenyl]ethylcarbamic acid is sourced from PubChem (CID 118647559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).