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

C26H35N3O3 — CID 59450914

IUPACethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C26H35N3O3/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/h8-9,12-13,18-21H,2-7,10-11,14-17H2,1H3/t19-,20+,21?
InChIKeyPHCGRHWCZTTYDG-WCRBZPEASA-N
MW437.58 g/mol
LogP4.85
Rot. Bonds4

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

ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 59450914) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID59450914
Molecular FormulaC26H35N3O3
Molecular Weight437.58 g/mol
Exact Mass437.27
IUPAC Nameethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
InChIInChI=1S/C26H35N3O3/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/h8-9,12-13,18-21H,2-7,10-11,14-17H2,1H3/t19-,20+,21?
InChIKeyPHCGRHWCZTTYDG-WCRBZPEASA-N
XLogP4.85
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate (CID 59450914) is ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.
What is the InChIKey of ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is PHCGRHWCZTTYDG-WCRBZPEASA-N. The full InChI is InChI=1S/C26H35N3O3/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/h8-9,12-13,18-21H,2-7,10-11,14-17H2,1H3/t19-,20+,21?.
What are the key properties of ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate?
ethyl 4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 4.85, 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-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 59450914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).