methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate

C22H29N5O4 — CID 42959187

IUPACmethyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate
SMILESCCN(CCCNc1nc2ccccc2nc1C(C#N)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N5O4/c1-6-27(21(29)31-22(2,3)4)13-9-12-24-19-18(15(14-23)20(28)30-5)25-16-10-7-8-11-17(16)26-19/h7-8,10-11,15H,6,9,12-13H2,1-5H3,(H,24,26)
InChIKeyOZKABBGUTADYDG-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.47
Rot. Bonds8

About methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate

methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate (PubChem CID 42959187) has the molecular formula C22H29N5O4 and a molecular weight of 427.51 g/mol. Its IUPAC name is methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate
PubChem CID42959187
Molecular FormulaC22H29N5O4
Molecular Weight427.51 g/mol
Exact Mass427.22
IUPAC Namemethyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate
SMILESCCN(CCCNc1nc2ccccc2nc1C(C#N)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C22H29N5O4/c1-6-27(21(29)31-22(2,3)4)13-9-12-24-19-18(15(14-23)20(28)30-5)25-16-10-7-8-11-17(16)26-19/h7-8,10-11,15H,6,9,12-13H2,1-5H3,(H,24,26)
InChIKeyOZKABBGUTADYDG-UHFFFAOYSA-N
XLogP3.47
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate?
The IUPAC name of methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate (CID 42959187) is methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate?
The canonical SMILES for methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate is CCN(CCCNc1nc2ccccc2nc1C(C#N)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate?
The InChIKey is OZKABBGUTADYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O4/c1-6-27(21(29)31-22(2,3)4)13-9-12-24-19-18(15(14-23)20(28)30-5)25-16-10-7-8-11-17(16)26-19/h7-8,10-11,15H,6,9,12-13H2,1-5H3,(H,24,26).
What are the key properties of methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate?
methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate has a molecular weight of 427.51 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[3-[3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]quinoxalin-2-yl]acetate is sourced from PubChem (CID 42959187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).