butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

C27H30N4O2 — CID 40818662

IUPACbutyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H30N4O2/c1-2-3-17-33-27(32)22(19-28)25-26(30-24-12-8-7-11-23(24)29-25)31-15-13-21(14-16-31)18-20-9-5-4-6-10-20/h4-12,21-22H,2-3,13-18H2,1H3/t22-/m0/s1
InChIKeyCWOVYILZBWGNOO-QFIPXVFZSA-N
MW442.56 g/mol
LogP5.04
Rot. Bonds8

About butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate

butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (PubChem CID 40818662) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.

Molecular Properties

Compound Namebutyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
PubChem CID40818662
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Namebutyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate
SMILESCCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C27H30N4O2/c1-2-3-17-33-27(32)22(19-28)25-26(30-24-12-8-7-11-23(24)29-25)31-15-13-21(14-16-31)18-20-9-5-4-6-10-20/h4-12,21-22H,2-3,13-18H2,1H3/t22-/m0/s1
InChIKeyCWOVYILZBWGNOO-QFIPXVFZSA-N
XLogP5.04
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The IUPAC name of butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate (CID 40818662) is butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate.
What is the SMILES notation for butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The canonical SMILES for butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is CCCCOC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
The InChIKey is CWOVYILZBWGNOO-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-2-3-17-33-27(32)22(19-28)25-26(30-24-12-8-7-11-23(24)29-25)31-15-13-21(14-16-31)18-20-9-5-4-6-10-20/h4-12,21-22H,2-3,13-18H2,1H3/t22-/m0/s1.
What are the key properties of butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate?
butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate has a molecular weight of 442.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-[3-(4-benzylpiperidin-1-yl)quinoxalin-2-yl]-2-cyanoacetate is sourced from PubChem (CID 40818662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).