sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide

C97H145ClN15NaO10 — CID 157208396

About sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide

sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide (PubChem CID 157208396) has the molecular formula C97H145ClN15NaO10 and a molecular weight of 1739.76 g/mol. Its IUPAC name is sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide.

Molecular Properties

• Compound Name: sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide
• PubChem CID: 157208396
• Molecular Formula: C97H145ClN15NaO10
• Molecular Weight: 1739.76 g/mol
• Exact Mass: 1738.09
• IUPAC Name: sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide
• SMILES: CCOC(=O)C1CCN(CCN)CC1.CCOC(=O)C1CCN(CCNc2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)CC1.O=C(O)C1CCN(CCNc2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)CC1.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1.[Na+].[OH-]
• InChI: InChI=1S/C33H49N5O3.C31H45N5O3.C23H30ClN3O.C10H20N2O2.Na.H2O/c1-2-41-33(40)24-16-19-36(20-17-24)21-18-34-31-32(39)38(30-13-9-8-12-29(30)35-31)28-22-26-14-15-27(23-28)37(26)25-10-6-4-3-5-7-11-25;37-30-29(32-16-19-34-17-14-22(15-18-34)31(38)39)33-27-10-6-7-11-28(27)36(30)26-20-24-12-13-25(21-26)35(24)23-8-4-2-1-3-5-9-23;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;1-2-14-10(13)9-3-6-12(7-4-9)8-5-11;;/h8-9,12-13,24-28H,2-7,10-11,14-23H2,1H3,(H,34,35);6-7,10-11,22-26H,1-5,8-9,12-21H2,(H,32,33)(H,38,39);6-7,10-11,16-19H,1-5,8-9,12-15H2;9H,2-8,11H2,1H3;;1H2/q;;;;+1;/p-1/t26-,27+,28?;24-,25+,26?;17-,18+,19?
• InChIKey: ARPPUSMIDMBFBD-JTSWGZNDSA-M
• XLogP: 12.63
• TPSA: 294.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1739.76
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide?

The IUPAC name of sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide (CID 157208396) is sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide.

What is the SMILES notation for sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide?

The canonical SMILES for sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide is CCOC(=O)C1CCN(CCN)CC1.CCOC(=O)C1CCN(CCNc2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)CC1.O=C(O)C1CCN(CCNc2nc3ccccc3n(C3C[C@H]4CC[C@@H](C3)N4C3CCCCCCC3)c2=O)CC1.O=c1c(Cl)nc2ccccc2n1C1C[C@H]2CC[C@@H](C1)N2C1CCCCCCC1.[Na+].[OH-].

What is the InChIKey of sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide?

The InChIKey is ARPPUSMIDMBFBD-JTSWGZNDSA-M. The full InChI is InChI=1S/C33H49N5O3.C31H45N5O3.C23H30ClN3O.C10H20N2O2.Na.H2O/c1-2-41-33(40)24-16-19-36(20-17-24)21-18-34-31-32(39)38(30-13-9-8-12-29(30)35-31)28-22-26-14-15-27(23-28)37(26)25-10-6-4-3-5-7-11-25;37-30-29(32-16-19-34-17-14-22(15-18-34)31(38)39)33-27-10-6-7-11-28(27)36(30)26-20-24-12-13-25(21-26)35(24)23-8-4-2-1-3-5-9-23;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;1-2-14-10(13)9-3-6-12(7-4-9)8-5-11;;/h8-9,12-13,24-28H,2-7,10-11,14-23H2,1H3,(H,34,35);6-7,10-11,22-26H,1-5,8-9,12-21H2,(H,32,33)(H,38,39);6-7,10-11,16-19H,1-5,8-9,12-15H2;9H,2-8,11H2,1H3;;1H2/q;;;;+1;/p-1/t26-,27+,28?;24-,25+,26?;17-,18+,19?;;;.

What are the key properties of sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide?

sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide has a molecular weight of 1739.76 g/mol, XLogP of 12.63, 21 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;3-chloro-1-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]quinoxalin-2-one;1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylic acid;ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;ethyl 1-[2-[[4-[(1R,5S)-8-cyclooctyl-8-azabicyclo[3.2.1]octan-3-yl]-3-oxoquinoxalin-2-yl]amino]ethyl]piperidine-4-carboxylate;hydroxide is sourced from PubChem (CID 157208396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).