8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride

C101H130ClF4N21O9 — CID 159264493

About 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride

8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride (PubChem CID 159264493) has the molecular formula C101H130ClF4N21O9 and a molecular weight of 1893.73 g/mol. Its IUPAC name is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride.

Molecular Properties

• Compound Name: 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride
• PubChem CID: 159264493
• Molecular Formula: C101H130ClF4N21O9
• Molecular Weight: 1893.73 g/mol
• Exact Mass: 1892.00
• IUPAC Name: 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(F)(CC(=O)O)CC1.C[C@H]1C[C@@H](CC(=O)CC2(F)CCN(C(=O)OC(C)(C)C)CC2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](CC(=O)CC2(F)CCNCC2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](CC(=O)CC2(F)CCNCC2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.Cl
• InChI: InChI=1S/C28H36FN5O3.2C23H28FN5O.C15H17N5.C12H20FNO4.ClH/c1-19-13-20(18-34(17-19)23-6-5-21(16-30)24-25(23)32-10-9-31-24)14-22(35)15-28(29)7-11-33(12-8-28)26(36)37-27(2,3)4;2*1-16-10-17(11-19(30)12-23(24)4-6-26-7-5-23)15-29(14-16)20-3-2-18(13-25)21-22(20)28-9-8-27-21;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-11(2,3)18-10(17)14-6-4-12(13,5-7-14)8-9(15)16;/h5-6,9-10,19-20H,7-8,11-15,17-18H2,1-4H3;2*2-3,8-9,16-17,26H,4-7,10-12,14-15H2,1H3;2-5,10,12H,6,8-9,17H2,1H3;4-8H2,1-3H3,(H,15,16);1H/t19-,20-;2*16-,17-;10-,12+;;/m0000../s1
• InChIKey: PVPLIEXZEITYRU-HGMXOTALSA-N
• XLogP: 16.16
• TPSA: 408.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1893.73
LogP ≤ 5	16.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride?

The IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride (CID 159264493) is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride.

What is the SMILES notation for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride?

The canonical SMILES for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride is CC(C)(C)OC(=O)N1CCC(F)(CC(=O)O)CC1.C[C@H]1C[C@@H](CC(=O)CC2(F)CCN(C(=O)OC(C)(C)C)CC2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](CC(=O)CC2(F)CCNCC2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](CC(=O)CC2(F)CCNCC2)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.Cl.

What is the InChIKey of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride?

The InChIKey is PVPLIEXZEITYRU-HGMXOTALSA-N. The full InChI is InChI=1S/C28H36FN5O3.2C23H28FN5O.C15H17N5.C12H20FNO4.ClH/c1-19-13-20(18-34(17-19)23-6-5-21(16-30)24-25(23)32-10-9-31-24)14-22(35)15-28(29)7-11-33(12-8-28)26(36)37-27(2,3)4;2*1-16-10-17(11-19(30)12-23(24)4-6-26-7-5-23)15-29(14-16)20-3-2-18(13-25)21-22(20)28-9-8-27-21;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-11(2,3)18-10(17)14-6-4-12(13,5-7-14)8-9(15)16;/h5-6,9-10,19-20H,7-8,11-15,17-18H2,1-4H3;2*2-3,8-9,16-17,26H,4-7,10-12,14-15H2,1H3;2-5,10,12H,6,8-9,17H2,1H3;4-8H2,1-3H3,(H,15,16);1H/t19-,20-;2*16-,17-;10-,12+;;/m0000../s1.

What are the key properties of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride?

8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride has a molecular weight of 1893.73 g/mol, XLogP of 16.16, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;tert-butyl 4-[3-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]-2-oxopropyl]-4-fluoropiperidine-1-carboxylate;2-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid;bis(8-[(3S,5S)-3-[3-(4-fluoropiperidin-4-yl)-2-oxopropyl]-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile);hydrochloride is sourced from PubChem (CID 159264493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).