ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate

C26H33N3O3 — CID 59450922

IUPACethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2/C=C\CCCCC2)c1=O
InChIInChI=1S/C26H33N3O3/c1-2-32-26(31)24-25(30)29(23-13-9-8-12-22(23)27-24)21-16-19-14-15-20(17-21)28(19)18-10-6-4-3-5-7-11-18/h6,8-10,12-13,18-21H,2-5,7,11,14-17H2,1H3/b10-6-/t18?,19-,20+,21?
InChIKeyIWZKEJFXBHQFSN-MUIQDXRMSA-N
MW435.57 g/mol
LogP4.63
Rot. Bonds4

About ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate

ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 59450922) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID59450922
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nameethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2/C=C\CCCCC2)c1=O
InChIInChI=1S/C26H33N3O3/c1-2-32-26(31)24-25(30)29(23-13-9-8-12-22(23)27-24)21-16-19-14-15-20(17-21)28(19)18-10-6-4-3-5-7-11-18/h6,8-10,12-13,18-21H,2-5,7,11,14-17H2,1H3/b10-6-/t18?,19-,20+,21?
InChIKeyIWZKEJFXBHQFSN-MUIQDXRMSA-N
XLogP4.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
CID 66819528
ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;ethyl 1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-3,4-dihydroquinoline-3-carboxylate;ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;molecular hydrogen;palladium;dihydrate
CID 158597692
3-acetyl-1-[(1R,5S)-8-cyclohex-2-en-1-yl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one
CID 118084923
sodium;4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-cyclononyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;hydroxide
CID 157395332
ethyl 4-[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250841
ethyl 3-oxo-4-[(1R,5S)-8-(4-prop-1-en-2-ylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]quinoxaline-2-carboxylate
CID 146239001
ethyl 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 123542648
ethyl 4-[(1R,5S)-9-[(1R,3S,5S,6R)-6-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 134250839
ethyl 4-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450913
ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate
CID 59451257
4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylic acid;ethyl 4-[(1R,5S)-8-(4-tert-butylcyclohexyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate;methane;hydrochloride
CID 157413456
ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate
CID 163440211

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate (CID 59450922) is ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2/C=C\CCCCC2)c1=O.
What is the InChIKey of ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is IWZKEJFXBHQFSN-MUIQDXRMSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-2-32-26(31)24-25(30)29(23-13-9-8-12-22(23)27-24)21-16-19-14-15-20(17-21)28(19)18-10-6-4-3-5-7-11-18/h6,8-10,12-13,18-21H,2-5,7,11,14-17H2,1H3/b10-6-/t18?,19-,20+,21?.
What are the key properties of ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate?
ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 435.57 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1R,5S)-8-[(2Z)-cyclooct-2-en-1-yl]-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 59450922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).