8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate

C104H131BrN22O9 — CID 167609929

About 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate

8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate (PubChem CID 167609929) has the molecular formula C104H131BrN22O9 and a molecular weight of 1913.24 g/mol. Its IUPAC name is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate.

Molecular Properties

• Compound Name: 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate
• PubChem CID: 167609929
• Molecular Formula: C104H131BrN22O9
• Molecular Weight: 1913.24 g/mol
• Exact Mass: 1910.97
• IUPAC Name: 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1.C[C@@H]1CNC[C@H](CC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CN(c2ccc(C#N)c3nccnc23)C1.N#Cc1ccc(Br)c2nccnc12
• InChI: InChI=1S/C31H39N7O2.C21H26N4O2.C16H22N2O3.C15H17N5.C12H23NO2.C9H4BrN3/c1-22-17-25(21-38(20-22)27-10-7-24(18-32)28-29(27)34-12-11-33-28)35-19-23-5-8-26(9-6-23)36-13-15-37(16-14-36)30(39)40-31(2,3)4;1-14-9-15(10-18(26)27-21(2,3)4)13-25(12-14)17-6-5-16(11-22)19-20(17)24-8-7-23-19;1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-9-5-10(8-13-7-9)6-11(14)15-12(2,3)4;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8/h5-12,22,25,35H,13-17,19-21H2,1-4H3;5-8,14-15H,9-10,12-13H2,1-4H3;4-7,12H,8-11H2,1-3H3;2-5,10,12H,6,8-9,17H2,1H3;9-10,13H,5-8H2,1-4H3;1-4H/t22-,25+;14-,15-;;10-,12+;9-,10-;/m00.00./s1
• InChIKey: KXAXCKPZMHMBMP-CWANEELASA-N
• XLogP: 16.72
• TPSA: 393.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 13
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1913.24
LogP ≤ 5	16.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate?

The IUPAC name of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate (CID 167609929) is 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate.

What is the SMILES notation for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate?

The canonical SMILES for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate is CC(C)(C)OC(=O)N1CCN(c2ccc(C=O)cc2)CC1.C[C@@H]1CNC[C@H](CC(=O)OC(C)(C)C)C1.C[C@H]1C[C@@H](CC(=O)OC(C)(C)C)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3nccnc23)C1.C[C@H]1C[C@@H](NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)CN(c2ccc(C#N)c3nccnc23)C1.N#Cc1ccc(Br)c2nccnc12.

What is the InChIKey of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate?

The InChIKey is KXAXCKPZMHMBMP-CWANEELASA-N. The full InChI is InChI=1S/C31H39N7O2.C21H26N4O2.C16H22N2O3.C15H17N5.C12H23NO2.C9H4BrN3/c1-22-17-25(21-38(20-22)27-10-7-24(18-32)28-29(27)34-12-11-33-28)35-19-23-5-8-26(9-6-23)36-13-15-37(16-14-36)30(39)40-31(2,3)4;1-14-9-15(10-18(26)27-21(2,3)4)13-25(12-14)17-6-5-16(11-22)19-20(17)24-8-7-23-19;1-16(2,3)21-15(20)18-10-8-17(9-11-18)14-6-4-13(12-19)5-7-14;1-10-6-12(17)9-20(8-10)13-3-2-11(7-16)14-15(13)19-5-4-18-14;1-9-5-10(8-13-7-9)6-11(14)15-12(2,3)4;10-7-2-1-6(5-11)8-9(7)13-4-3-12-8/h5-12,22,25,35H,13-17,19-21H2,1-4H3;5-8,14-15H,9-10,12-13H2,1-4H3;4-7,12H,8-11H2,1-3H3;2-5,10,12H,6,8-9,17H2,1H3;9-10,13H,5-8H2,1-4H3;1-4H/t22-,25+;14-,15-;;10-,12+;9-,10-;/m00.00./s1.

What are the key properties of 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate?

8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate has a molecular weight of 1913.24 g/mol, XLogP of 16.72, 13 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoxaline-5-carbonitrile;8-bromoquinoxaline-5-carbonitrile;tert-butyl 2-[(3S,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]acetate;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]phenyl]piperazine-1-carboxylate;tert-butyl 4-(4-formylphenyl)piperazine-1-carboxylate;tert-butyl 2-[(3S,5S)-5-methylpiperidin-3-yl]acetate is sourced from PubChem (CID 167609929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).