ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate

C28H39N3O3 — CID 66819528

IUPACethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CCCCCCCC2)c1=O
InChIInChI=1S/C28H39N3O3/c1-2-34-28(33)26-27(32)31(25-17-10-9-16-24(25)29-26)23-18-21-14-11-15-22(19-23)30(21)20-12-7-5-3-4-6-8-13-20/h9-10,16-17,20-23H,2-8,11-15,18-19H2,1H3
InChIKeyYNAFABWROLUUBA-UHFFFAOYSA-N
MW465.64 g/mol
LogP5.63
Rot. Bonds4

About ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate

ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate (PubChem CID 66819528) has the molecular formula C28H39N3O3 and a molecular weight of 465.64 g/mol. Its IUPAC name is ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
PubChem CID66819528
Molecular FormulaC28H39N3O3
Molecular Weight465.64 g/mol
Exact Mass465.30
IUPAC Nameethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CCCCCCCC2)c1=O
InChIInChI=1S/C28H39N3O3/c1-2-34-28(33)26-27(32)31(25-17-10-9-16-24(25)29-26)23-18-21-14-11-15-22(19-23)30(21)20-12-7-5-3-4-6-8-13-20/h9-10,16-17,20-23H,2-8,11-15,18-19H2,1H3
InChIKeyYNAFABWROLUUBA-UHFFFAOYSA-N
XLogP5.63
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.64
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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 4-[4-(9-cyclodecyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-oxobutanoate
CID 123542648
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
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-[(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 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate
CID 59451257
ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate
CID 163440211
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-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
CID 59450913
ethyl 2-[4-[(1R,5S)-9-(8-bicyclo[4.3.1]decanyl)-9-azabicyclo[3.3.1]nonan-3-yl]-3-oxoquinoxalin-2-yl]acetate
CID 90264723
(4E)-4-[4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxalin-2-yl]-4-methoxyiminobutanoic acid
CID 76901497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate (CID 66819528) is ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2n(C2CC3CCCC(C2)N3C2CCCCCCCC2)c1=O.
What is the InChIKey of ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate?
The InChIKey is YNAFABWROLUUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O3/c1-2-34-28(33)26-27(32)31(25-17-10-9-16-24(25)29-26)23-18-21-14-11-15-22(19-23)30(21)20-12-7-5-3-4-6-8-13-20/h9-10,16-17,20-23H,2-8,11-15,18-19H2,1H3.
What are the key properties of ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate?
ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate has a molecular weight of 465.64 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-cyclononyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 66819528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).