[(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate

C29H41N6O4+ — CID 87372559

About [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate

[(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate (PubChem CID 87372559) has the molecular formula C29H41N6O4+ and a molecular weight of 537.69 g/mol. Its IUPAC name is [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate
• PubChem CID: 87372559
• Molecular Formula: C29H41N6O4+
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.32
• IUPAC Name: [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate
• SMILES: CCC[C@H](C)OC(=O)Nc1ccc(C2=NC(N3CCC(N4CCOCC4)CC3)=C3C=NC=C[N+]23C)cc1OC
• InChI: InChI=1S/C29H40N6O4/c1-5-6-21(2)39-29(36)31-24-8-7-22(19-26(24)37-4)28-32-27(25-20-30-11-16-35(25,28)3)34-12-9-23(10-13-34)33-14-17-38-18-15-33/h7-8,11,16,19-21,23H,5-6,9-10,12-15,17-18H2,1-4H3/p+1/t21-,35?/m0/s1
• InChIKey: DASBIEKKANSSCR-YEMWWFHJSA-O
• XLogP: 4.16
• TPSA: 87.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate?

The IUPAC name of [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate (CID 87372559) is [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate.

What is the SMILES notation for [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate?

The canonical SMILES for [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate is CCC[C@H](C)OC(=O)Nc1ccc(C2=NC(N3CCC(N4CCOCC4)CC3)=C3C=NC=C[N+]23C)cc1OC.

What is the InChIKey of [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate?

The InChIKey is DASBIEKKANSSCR-YEMWWFHJSA-O. The full InChI is InChI=1S/C29H40N6O4/c1-5-6-21(2)39-29(36)31-24-8-7-22(19-26(24)37-4)28-32-27(25-20-30-11-16-35(25,28)3)34-12-9-23(10-13-34)33-14-17-38-18-15-33/h7-8,11,16,19-21,23H,5-6,9-10,12-15,17-18H2,1-4H3/p+1/t21-,35?/m0/s1.

What are the key properties of [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate?

[(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate has a molecular weight of 537.69 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-pentan-2-yl] N-[2-methoxy-4-[4-methyl-1-(4-morpholin-4-ylpiperidin-1-yl)imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate is sourced from PubChem (CID 87372559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).