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

C30H43N6O3+ — CID 87371473

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

pentan-2-yl N-[2-methoxy-4-[4-methyl-1-[3-(4-methylpiperazin-1-yl)cyclopentyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate (PubChem CID 87371473) has the molecular formula C30H43N6O3+ and a molecular weight of 535.71 g/mol. Its IUPAC name is pentan-2-yl N-[2-methoxy-4-[4-methyl-1-[3-(4-methylpiperazin-1-yl)cyclopentyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: pentan-2-yl N-[2-methoxy-4-[4-methyl-1-[3-(4-methylpiperazin-1-yl)cyclopentyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate
• PubChem CID: 87371473
• Molecular Formula: C30H43N6O3+
• Molecular Weight: 535.71 g/mol
• Exact Mass: 535.34
• IUPAC Name: pentan-2-yl N-[2-methoxy-4-[4-methyl-1-[3-(4-methylpiperazin-1-yl)cyclopentyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate
• SMILES: CCCC(C)OC(=O)Nc1ccc(C2=NC(C3CCC(N4CCN(C)CC4)C3)=C3C=NC=C[N+]23C)cc1OC
• InChI: InChI=1S/C30H42N6O3/c1-6-7-21(2)39-30(37)32-25-11-9-23(19-27(25)38-5)29-33-28(26-20-31-12-17-36(26,29)4)22-8-10-24(18-22)35-15-13-34(3)14-16-35/h9,11-12,17,19-22,24H,6-8,10,13-16,18H2,1-5H3/p+1
• InChIKey: MUFIXWZRPLUIJU-UHFFFAOYSA-O
• XLogP: 4.82
• TPSA: 78.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.71
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of pentan-2-yl N-[2-methoxy-4-[4-methyl-1-[3-(4-methylpiperazin-1-yl)cyclopentyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate (CID 87371473) is pentan-2-yl N-[2-methoxy-4-[4-methyl-1-[3-(4-methylpiperazin-1-yl)cyclopentyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate.

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

The canonical SMILES for pentan-2-yl N-[2-methoxy-4-[4-methyl-1-[3-(4-methylpiperazin-1-yl)cyclopentyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate is CCCC(C)OC(=O)Nc1ccc(C2=NC(C3CCC(N4CCN(C)CC4)C3)=C3C=NC=C[N+]23C)cc1OC.

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

The InChIKey is MUFIXWZRPLUIJU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H42N6O3/c1-6-7-21(2)39-30(37)32-25-11-9-23(19-27(25)38-5)29-33-28(26-20-31-12-17-36(26,29)4)22-8-10-24(18-22)35-15-13-34(3)14-16-35/h9,11-12,17,19-22,24H,6-8,10,13-16,18H2,1-5H3/p+1.

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

pentan-2-yl N-[2-methoxy-4-[4-methyl-1-[3-(4-methylpiperazin-1-yl)cyclopentyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate has a molecular weight of 535.71 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-2-yl N-[2-methoxy-4-[4-methyl-1-[3-(4-methylpiperazin-1-yl)cyclopentyl]imidazo[1,5-a]pyrazin-4-ium-3-yl]phenyl]carbamate is sourced from PubChem (CID 87371473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).