ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate

C17H21N3O6 — CID 158513913

IUPACethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
SMILESCCOC(=O)CC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O
InChIInChI=1S/C17H21N3O6/c1-3-25-11(21)9-10-13(19-5-6-19)16(23)12(18-17(24)26-4-2)14(15(10)22)20-7-8-20/h3-9H2,1-2H3,(H,18,24)
InChIKeyHLJYGPPEBYIRMI-UHFFFAOYSA-N
MW363.37 g/mol
LogP-0.07
Rot. Bonds7

About ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate

ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate (PubChem CID 158513913) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
PubChem CID158513913
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Nameethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate
SMILESCCOC(=O)CC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O
InChIInChI=1S/C17H21N3O6/c1-3-25-11(21)9-10-13(19-5-6-19)16(23)12(18-17(24)26-4-2)14(15(10)22)20-7-8-20/h3-9H2,1-2H3,(H,18,24)
InChIKeyHLJYGPPEBYIRMI-UHFFFAOYSA-N
XLogP-0.07
TPSA104.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl N-(1,4-dioxo-3-piperidin-1-ylnaphthalen-2-yl)carbamate
CID 4154822
[2,5-bis(aziridin-1-yl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]methyl 2-methylpropanoate
CID 118260403
5-(2-ethoxy-2-oxoethyl)-4-methyl-6-oxo-2,3-dihydropyridine-1-carboxylic acid
CID 141116666
ethyl 2-(4-methyl-6-oxo-2,3-dihydro-1H-pyridin-5-yl)acetate
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ethyl N-(2,4-dioxo-1,3-thiazolidin-3-yl)carbamate
CID 141348267
ethyl 2-[2,4-diacetamido-5-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 2749627
ethyl N-(6-pyrrolidin-1-yl-1,3-benzodioxol-5-yl)carbamate
CID 168513665
ethyl 3-(4-methyl-3-oxopiperazin-1-yl)-3-oxopropanoate
CID 110476247
methyl 2-(2-ethoxy-2-oxoethyl)cyclohexene-1-carboxylate
CID 24869697
ethyl N-[4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]phenyl]carbamate
CID 110292016
ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate
CID 13123931
ethyl N-[(1,3-dioxo-4,6,7,7a-tetrahydro-3aH-furo[3,4-c]pyridin-5-yl)sulfonyl]carbamate
CID 114463033

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate?
The IUPAC name of ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate (CID 158513913) is ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate.
What is the SMILES notation for ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate?
The canonical SMILES for ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate is CCOC(=O)CC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O.
What is the InChIKey of ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate?
The InChIKey is HLJYGPPEBYIRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-3-25-11(21)9-10-13(19-5-6-19)16(23)12(18-17(24)26-4-2)14(15(10)22)20-7-8-20/h3-9H2,1-2H3,(H,18,24).
What are the key properties of ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate?
ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate has a molecular weight of 363.37 g/mol, XLogP of -0.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-bis(aziridin-1-yl)-4-(ethoxycarbonylamino)-3,6-dioxocyclohexa-1,4-dien-1-yl]acetate is sourced from PubChem (CID 158513913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).