1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

C26H29N5O3 — CID 660751

IUPAC1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCOCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N5O3/c1-19(18-33-2)34-26(32)21(16-27)24-25(29-23-11-7-6-10-22(23)28-24)31-14-12-30(13-15-31)17-20-8-4-3-5-9-20/h3-11,19,21H,12-15,17-18H2,1-2H3
InChIKeyISBKJDDIANGRKM-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.14
Rot. Bonds8

About 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 660751) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Name1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
PubChem CID660751
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC Name1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCOCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H29N5O3/c1-19(18-33-2)34-26(32)21(16-27)24-25(29-23-11-7-6-10-22(23)28-24)31-14-12-30(13-15-31)17-20-8-4-3-5-9-20/h3-11,19,21H,12-15,17-18H2,1-2H3
InChIKeyISBKJDDIANGRKM-UHFFFAOYSA-N
XLogP3.14
TPSA91.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (CID 660751) is 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is COCC(C)OC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is ISBKJDDIANGRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-19(18-33-2)34-26(32)21(16-27)24-25(29-23-11-7-6-10-22(23)28-24)31-14-12-30(13-15-31)17-20-8-4-3-5-9-20/h3-11,19,21H,12-15,17-18H2,1-2H3.
What are the key properties of 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 459.55 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl 2-[3-(4-benzylpiperazin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 660751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).