ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate

C29H39N3O3 — CID 118329621

About ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate

ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate (PubChem CID 118329621) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate
• PubChem CID: 118329621
• Molecular Formula: C29H39N3O3
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.30
• IUPAC Name: ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate
• SMILES: CCOC(=O)Cc1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCCC(C3)C2)c1=O
• InChI: InChI=1S/C29H39N3O3/c1-2-35-28(33)18-24-29(34)32(25-12-6-5-11-23(25)30-24)27-17-21-10-7-13-26(27)31(21)22-15-19-8-3-4-9-20(14-19)16-22/h5-6,11-12,19-22,26-27H,2-4,7-10,13-18H2,1H3/t19?,20?,21-,22?,26+,27+/m0/s1
• InChIKey: OWSUXQUBLHJJRW-CWZNPWPZSA-N
• XLogP: 5.03
• TPSA: 64.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate?

The IUPAC name of ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate (CID 118329621) is ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate?

The canonical SMILES for ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate is CCOC(=O)Cc1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H]2N3C2CC3CCCCC(C3)C2)c1=O.

What is the InChIKey of ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate?

The InChIKey is OWSUXQUBLHJJRW-CWZNPWPZSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-2-35-28(33)18-24-29(34)32(25-12-6-5-11-23(25)30-24)27-17-21-10-7-13-26(27)31(21)22-15-19-8-3-4-9-20(14-19)16-22/h5-6,11-12,19-22,26-27H,2-4,7-10,13-18H2,1H3/t19?,20?,21-,22?,26+,27+/m0/s1.

What are the key properties of ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate?

ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate has a molecular weight of 477.65 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(1S,5R,6R)-8-(8-bicyclo[4.3.1]decanyl)-8-azabicyclo[3.2.1]octan-6-yl]-3-oxoquinoxalin-2-yl]acetate is sourced from PubChem (CID 118329621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).