ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate

C28H37N3O3 — CID 163440211

IUPACethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n([C@@H]2C[C@H]3N(C4CCCCCCCCC4)[C@@H]4CCC432)c1=O
InChIInChI=1S/C28H37N3O3/c1-2-34-27(33)25-26(32)31(21-15-11-10-14-20(21)29-25)24-18-23-28(24)17-16-22(28)30(23)19-12-8-6-4-3-5-7-9-13-19/h10-11,14-15,19,22-24H,2-9,12-13,16-18H2,1H3/t22-,23-,24-,28?/m1/s1
InChIKeyAXWQPZSLVJFHHJ-ASAMFVBJSA-N
MW463.62 g/mol
LogP5.24
Rot. Bonds4

About ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate

ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate (PubChem CID 163440211) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate
PubChem CID163440211
Molecular FormulaC28H37N3O3
Molecular Weight463.62 g/mol
Exact Mass463.28
IUPAC Nameethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2n([C@@H]2C[C@H]3N(C4CCCCCCCCC4)[C@@H]4CCC432)c1=O
InChIInChI=1S/C28H37N3O3/c1-2-34-27(33)25-26(32)31(21-15-11-10-14-20(21)29-25)24-18-23-28(24)17-16-22(28)30(23)19-12-8-6-4-3-5-7-9-13-19/h10-11,14-15,19,22-24H,2-9,12-13,16-18H2,1H3/t22-,23-,24-,28?/m1/s1
InChIKeyAXWQPZSLVJFHHJ-ASAMFVBJSA-N
XLogP5.24
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate?
The IUPAC name of ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate (CID 163440211) is ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate.
What is the SMILES notation for ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate?
The canonical SMILES for ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate is CCOC(=O)c1nc2ccccc2n([C@@H]2C[C@H]3N(C4CCCCCCCCC4)[C@@H]4CCC432)c1=O.
What is the InChIKey of ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate?
The InChIKey is AXWQPZSLVJFHHJ-ASAMFVBJSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-2-34-27(33)25-26(32)31(21-15-11-10-14-20(21)29-25)24-18-23-28(24)17-16-22(28)30(23)19-12-8-6-4-3-5-7-9-13-19/h10-11,14-15,19,22-24H,2-9,12-13,16-18H2,1H3/t22-,23-,24-,28?/m1/s1.
What are the key properties of ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate?
ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate has a molecular weight of 463.62 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R,4R,6R)-5-cyclodecyl-5-azatricyclo[4.2.0.01,4]octan-2-yl]-3-oxoquinoxaline-2-carboxylate is sourced from PubChem (CID 163440211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).