N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide

C31H34N7O4+ — CID 87370915

About N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide

N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide (PubChem CID 87370915) has the molecular formula C31H34N7O4+ and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide
• PubChem CID: 87370915
• Molecular Formula: C31H34N7O4+
• Molecular Weight: 568.66 g/mol
• Exact Mass: 568.27
• IUPAC Name: N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide
• SMILES: COc1cc(C2=NC(N3CCN(C(C)=O)CC3)=C3C=NC=C[N+]23C)ccc1NC(=O)c1cc2c(OC)cccc2n1C
• InChI: InChI=1S/C31H33N7O4/c1-20(39)36-12-14-37(15-13-36)29-26-19-32-11-16-38(26,3)30(34-29)21-9-10-23(28(17-21)42-5)33-31(40)25-18-22-24(35(25)2)7-6-8-27(22)41-4/h6-11,16-19H,12-15H2,1-5H3/p+1
• InChIKey: NWNQFCFUMUHAHT-UHFFFAOYSA-O
• XLogP: 3.54
• TPSA: 100.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.66
LogP ≤ 5	3.54
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 N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide?

The IUPAC name of N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide (CID 87370915) is N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide.

What is the SMILES notation for N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide?

The canonical SMILES for N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide is COc1cc(C2=NC(N3CCN(C(C)=O)CC3)=C3C=NC=C[N+]23C)ccc1NC(=O)c1cc2c(OC)cccc2n1C.

What is the InChIKey of N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide?

The InChIKey is NWNQFCFUMUHAHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H33N7O4/c1-20(39)36-12-14-37(15-13-36)29-26-19-32-11-16-38(26,3)30(34-29)21-9-10-23(28(17-21)42-5)33-31(40)25-18-22-24(35(25)2)7-6-8-27(22)41-4/h6-11,16-19H,12-15H2,1-5H3/p+1.

What are the key properties of N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide?

N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide has a molecular weight of 568.66 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[1-(4-acetylpiperazin-1-yl)-4-methylimidazo[1,5-a]pyrazin-4-ium-3-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 87370915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).