[(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate

C27H29N5O5 — CID 40995250

About [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate

[(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 40995250) has the molecular formula C27H29N5O5 and a molecular weight of 503.56 g/mol. Its IUPAC name is [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

• Compound Name: [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
• PubChem CID: 40995250
• Molecular Formula: C27H29N5O5
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.22
• IUPAC Name: [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
• SMILES: COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
• InChI: InChI=1S/C27H29N5O5/c1-18(16-34-2)37-27(33)20(14-28)25-26(30-22-6-4-3-5-21(22)29-25)32-11-9-31(10-12-32)15-19-7-8-23-24(13-19)36-17-35-23/h3-8,13,18,20H,9-12,15-17H2,1-2H3/t18-,20+/m1/s1
• InChIKey: GEKQBGNRBCZKSD-QUCCMNQESA-N
• XLogP: 2.87
• TPSA: 110.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?

The IUPAC name of [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (CID 40995250) is [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.

What is the SMILES notation for [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?

The canonical SMILES for [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is COC[C@@H](C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.

What is the InChIKey of [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?

The InChIKey is GEKQBGNRBCZKSD-QUCCMNQESA-N. The full InChI is InChI=1S/C27H29N5O5/c1-18(16-34-2)37-27(33)20(14-28)25-26(30-22-6-4-3-5-21(22)29-25)32-11-9-31(10-12-32)15-19-7-8-23-24(13-19)36-17-35-23/h3-8,13,18,20H,9-12,15-17H2,1-2H3/t18-,20+/m1/s1.

What are the key properties of [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?

[(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 503.56 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-methoxypropan-2-yl] (2R)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 40995250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).