ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

C20H26N5O3+ — CID 7358559

IUPACethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(N)n(CCC[NH+]2CCOCC2)c2nc3ccccc3nc12
InChIInChI=1S/C20H25N5O3/c1-2-28-20(26)16-17-19(23-15-7-4-3-6-14(15)22-17)25(18(16)21)9-5-8-24-10-12-27-13-11-24/h3-4,6-7H,2,5,8-13,21H2,1H3/p+1
InChIKeyZVTFJJKODIVNTD-UHFFFAOYSA-O
MW384.46 g/mol
LogP0.65
Rot. Bonds6

About ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate

ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (PubChem CID 7358559) has the molecular formula C20H26N5O3+ and a molecular weight of 384.46 g/mol. Its IUPAC name is ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
PubChem CID7358559
Molecular FormulaC20H26N5O3+
Molecular Weight384.46 g/mol
Exact Mass384.20
IUPAC Nameethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate
SMILESCCOC(=O)c1c(N)n(CCC[NH+]2CCOCC2)c2nc3ccccc3nc12
InChIInChI=1S/C20H25N5O3/c1-2-28-20(26)16-17-19(23-15-7-4-3-6-14(15)22-17)25(18(16)21)9-5-8-24-10-12-27-13-11-24/h3-4,6-7H,2,5,8-13,21H2,1H3/p+1
InChIKeyZVTFJJKODIVNTD-UHFFFAOYSA-O
XLogP0.65
TPSA96.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The IUPAC name of ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate (CID 7358559) is ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The canonical SMILES for ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is CCOC(=O)c1c(N)n(CCC[NH+]2CCOCC2)c2nc3ccccc3nc12.
What is the InChIKey of ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
The InChIKey is ZVTFJJKODIVNTD-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25N5O3/c1-2-28-20(26)16-17-19(23-15-7-4-3-6-14(15)22-17)25(18(16)21)9-5-8-24-10-12-27-13-11-24/h3-4,6-7H,2,5,8-13,21H2,1H3/p+1.
What are the key properties of ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate?
ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate has a molecular weight of 384.46 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-1-(3-morpholin-4-ium-4-ylpropyl)pyrrolo[3,2-b]quinoxaline-3-carboxylate is sourced from PubChem (CID 7358559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).