ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate

C32H47N5O3 — CID 146238911

IUPACethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(CCNc2nc3ccccc3n(C3CC4CCC(C3)N4C3CCCCCCC3)c2=O)C1
InChIInChI=1S/C32H47N5O3/c1-2-40-32(39)23-16-18-35(22-23)19-17-33-30-31(38)37(29-13-9-8-12-28(29)34-30)27-20-25-14-15-26(21-27)36(25)24-10-6-4-3-5-7-11-24/h8-9,12-13,23-27H,2-7,10-11,14-22H2,1H3,(H,33,34)
InChIKeyBKXNHDCFJIUIKU-UHFFFAOYSA-N
MW549.76 g/mol
LogP4.97
Rot. Bonds8

About ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate

ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate (PubChem CID 146238911) has the molecular formula C32H47N5O3 and a molecular weight of 549.76 g/mol. Its IUPAC name is ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate
PubChem CID146238911
Molecular FormulaC32H47N5O3
Molecular Weight549.76 g/mol
Exact Mass549.37
IUPAC Nameethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(CCNc2nc3ccccc3n(C3CC4CCC(C3)N4C3CCCCCCC3)c2=O)C1
InChIInChI=1S/C32H47N5O3/c1-2-40-32(39)23-16-18-35(22-23)19-17-33-30-31(38)37(29-13-9-8-12-28(29)34-30)27-20-25-14-15-26(21-27)36(25)24-10-6-4-3-5-7-11-24/h8-9,12-13,23-27H,2-7,10-11,14-22H2,1H3,(H,33,34)
InChIKeyBKXNHDCFJIUIKU-UHFFFAOYSA-N
XLogP4.97
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.76
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate (CID 146238911) is ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(CCNc2nc3ccccc3n(C3CC4CCC(C3)N4C3CCCCCCC3)c2=O)C1.
What is the InChIKey of ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate?
The InChIKey is BKXNHDCFJIUIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O3/c1-2-40-32(39)23-16-18-35(22-23)19-17-33-30-31(38)37(29-13-9-8-12-28(29)34-30)27-20-25-14-15-26(21-27)36(25)24-10-6-4-3-5-7-11-24/h8-9,12-13,23-27H,2-7,10-11,14-22H2,1H3,(H,33,34).
What are the key properties of ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate?
ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate has a molecular weight of 549.76 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[4-(8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl)-3-oxoquinoxalin-2-yl]amino]ethyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 146238911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).