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

C29H40N4O4 — CID 59451257

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

ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate (PubChem CID 59451257) has the molecular formula C29H40N4O4 and a molecular weight of 508.66 g/mol. Its IUPAC name is ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate
• PubChem CID: 59451257
• Molecular Formula: C29H40N4O4
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.30
• IUPAC Name: ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate
• SMILES: CCOC(=O)CN(C)C(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O
• InChI: InChI=1S/C29H40N4O4/c1-3-37-26(34)19-31(2)28(35)27-29(36)33(25-14-10-9-13-24(25)30-27)23-17-21-15-16-22(18-23)32(21)20-11-7-5-4-6-8-12-20/h9-10,13-14,20-23H,3-8,11-12,15-19H2,1-2H3/t21-,22+,23?
• InChIKey: KGWXTXDKHCAPRR-AIZNXBIQSA-N
• XLogP: 4.31
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate?

The IUPAC name of ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate (CID 59451257) is ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate.

What is the SMILES notation for ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate?

The canonical SMILES for ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate is CCOC(=O)CN(C)C(=O)c1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O.

What is the InChIKey of ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate?

The InChIKey is KGWXTXDKHCAPRR-AIZNXBIQSA-N. The full InChI is InChI=1S/C29H40N4O4/c1-3-37-26(34)19-31(2)28(35)27-29(36)33(25-14-10-9-13-24(25)30-27)23-17-21-15-16-22(18-23)32(21)20-11-7-5-4-6-8-12-20/h9-10,13-14,20-23H,3-8,11-12,15-19H2,1-2H3/t21-,22+,23?.

What are the key properties of ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate?

ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate has a molecular weight of 508.66 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxaline-2-carbonyl]-methylamino]acetate is sourced from PubChem (CID 59451257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).