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

C27H29N5O4 — CID 660341

IUPACbutyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
SMILESCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H29N5O4/c1-2-3-14-34-27(33)20(16-28)25-26(30-22-7-5-4-6-21(22)29-25)32-12-10-31(11-13-32)17-19-8-9-23-24(15-19)36-18-35-23/h4-9,15,20H,2-3,10-14,17-18H2,1H3
InChIKeyXMFCLLLAVVNUDO-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.63
Rot. Bonds8

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

butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 660341) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Namebutyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
PubChem CID660341
Molecular FormulaC27H29N5O4
Molecular Weight487.56 g/mol
Exact Mass487.22
IUPAC Namebutyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate
SMILESCCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C27H29N5O4/c1-2-3-14-34-27(33)20(16-28)25-26(30-22-7-5-4-6-21(22)29-25)32-12-10-31(11-13-32)17-19-8-9-23-24(15-19)36-18-35-23/h4-9,15,20H,2-3,10-14,17-18H2,1H3
InChIKeyXMFCLLLAVVNUDO-UHFFFAOYSA-N
XLogP3.63
TPSA100.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate (CID 660341) is butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is CCCCOC(=O)C(C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is XMFCLLLAVVNUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c1-2-3-14-34-27(33)20(16-28)25-26(30-22-7-5-4-6-21(22)29-25)32-12-10-31(11-13-32)17-19-8-9-23-24(15-19)36-18-35-23/h4-9,15,20H,2-3,10-14,17-18H2,1H3.
What are the key properties of butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate?
butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 487.56 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 660341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).