3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride

C55H80Cl2N8O6 — CID 157404780

About 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride

3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride (PubChem CID 157404780) has the molecular formula C55H80Cl2N8O6 and a molecular weight of 1020.20 g/mol. Its IUPAC name is 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride.

Molecular Properties

• Compound Name: 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride
• PubChem CID: 157404780
• Molecular Formula: C55H80Cl2N8O6
• Molecular Weight: 1020.20 g/mol
• Exact Mass: 1018.56
• IUPAC Name: 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride
• SMILES: CC(C)(Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O)C(=O)O.COC(=O)C(C)(C)N.Cl.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1
• InChI: InChI=1S/C27H38N4O3.C23H30ClN3O.C5H11NO2.ClH/c1-27(2,26(33)34)29-24-25(32)31(23-13-9-8-12-22(23)28-24)21-16-19-14-15-20(17-21)30(19)18-10-6-4-3-5-7-11-18;24-22-23(28)27(21-11-7-6-10-20(21)25-22)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;1-5(2,6)4(7)8-3;/h8-9,12-13,18-21H,3-7,10-11,14-17H2,1-2H3,(H,28,29)(H,33,34);6-7,10-11,16-19H,1-5,8-9,12-15H2;6H2,1-3H3;1H/t19-,20+,21?;17-,18+,19?
• InChIKey: MEIIMACINMYSFC-BBNRICLJSA-N
• XLogP: 10.60
• TPSA: 177.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.20
LogP ≤ 5	10.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride?

The IUPAC name of 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride (CID 157404780) is 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride.

What is the SMILES notation for 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride?

The canonical SMILES for 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride is CC(C)(Nc1nc2ccccc2n(C2C[C@H]3CC[C@@H](C2)N3C2CCCCCCC2)c1=O)C(=O)O.COC(=O)C(C)(C)N.Cl.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1.

What is the InChIKey of 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride?

The InChIKey is MEIIMACINMYSFC-BBNRICLJSA-N. The full InChI is InChI=1S/C27H38N4O3.C23H30ClN3O.C5H11NO2.ClH/c1-27(2,26(33)34)29-24-25(32)31(23-13-9-8-12-22(23)28-24)21-16-19-14-15-20(17-21)30(19)18-10-6-4-3-5-7-11-18;24-22-23(28)27(21-11-7-6-10-20(21)25-22)19-14-17-12-13-18(15-19)26(17)16-8-4-2-1-3-5-9-16;1-5(2,6)4(7)8-3;/h8-9,12-13,18-21H,3-7,10-11,14-17H2,1-2H3,(H,28,29)(H,33,34);6-7,10-11,16-19H,1-5,8-9,12-15H2;6H2,1-3H3;1H/t19-,20+,21?;17-,18+,19?;;.

What are the key properties of 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride?

3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride has a molecular weight of 1020.20 g/mol, XLogP of 10.60, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]-2-methylpropanoic acid;methyl 2-amino-2-methylpropanoate;hydrochloride is sourced from PubChem (CID 157404780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).