5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride

C87H102Br2ClF3N16O5 — CID 167562615

About 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride

5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride (PubChem CID 167562615) has the molecular formula C87H102Br2ClF3N16O5 and a molecular weight of 1704.13 g/mol. Its IUPAC name is 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride.

Molecular Properties

• Compound Name: 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride
• PubChem CID: 167562615
• Molecular Formula: C87H102Br2ClF3N16O5
• Molecular Weight: 1704.13 g/mol
• Exact Mass: 1700.62
• IUPAC Name: 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCNCC1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3ncccc23)C1.C[C@H]1C[C@@H](NCc2ccc(Br)cc2F)CN(c2ccc(C#N)c3ncccc23)C1.C[C@H]1C[C@@H](NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2F)CN(c2ccc(C#N)c3ncccc23)C1.Cl.O=Cc1ccc(Br)cc1F
• InChI: InChI=1S/C32H39FN6O2.C23H22BrFN4.C16H18N4.C9H18N2O2.C7H4BrFO.ClH/c1-22-16-25(21-39(20-22)29-10-8-23(18-34)30-27(29)6-5-11-35-30)36-19-24-7-9-26(17-28(24)33)37-12-14-38(15-13-37)31(40)41-32(2,3)4;1-15-9-19(28-12-17-4-6-18(24)10-21(17)25)14-29(13-15)22-7-5-16(11-26)23-20(22)3-2-8-27-23;1-11-7-13(18)10-20(9-11)15-5-4-12(8-17)16-14(15)3-2-6-19-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-2-1-5(4-10)7(9)3-6;/h5-11,17,22,25,36H,12-16,19-21H2,1-4H3;2-8,10,15,19,28H,9,12-14H2,1H3;2-6,11,13H,7,9-10,18H2,1H3;10H,4-7H2,1-3H3;1-4H;1H/t22-,25+;15-,19+;11-,13+;;;/m000.../s1
• InChIKey: CEQSGCYZWQEPHC-RAWONHHXSA-N
• XLogP: 16.25
• TPSA: 261.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1704.13
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride?

The IUPAC name of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride (CID 167562615) is 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride.

What is the SMILES notation for 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride?

The canonical SMILES for 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCNCC1.C[C@H]1C[C@@H](N)CN(c2ccc(C#N)c3ncccc23)C1.C[C@H]1C[C@@H](NCc2ccc(Br)cc2F)CN(c2ccc(C#N)c3ncccc23)C1.C[C@H]1C[C@@H](NCc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2F)CN(c2ccc(C#N)c3ncccc23)C1.Cl.O=Cc1ccc(Br)cc1F.

What is the InChIKey of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride?

The InChIKey is CEQSGCYZWQEPHC-RAWONHHXSA-N. The full InChI is InChI=1S/C32H39FN6O2.C23H22BrFN4.C16H18N4.C9H18N2O2.C7H4BrFO.ClH/c1-22-16-25(21-39(20-22)29-10-8-23(18-34)30-27(29)6-5-11-35-30)36-19-24-7-9-26(17-28(24)33)37-12-14-38(15-13-37)31(40)41-32(2,3)4;1-15-9-19(28-12-17-4-6-18(24)10-21(17)25)14-29(13-15)22-7-5-16(11-26)23-20(22)3-2-8-27-23;1-11-7-13(18)10-20(9-11)15-5-4-12(8-17)16-14(15)3-2-6-19-16;1-9(2,3)13-8(12)11-6-4-10-5-7-11;8-6-2-1-5(4-10)7(9)3-6;/h5-11,17,22,25,36H,12-16,19-21H2,1-4H3;2-8,10,15,19,28H,9,12-14H2,1H3;2-6,11,13H,7,9-10,18H2,1H3;10H,4-7H2,1-3H3;1-4H;1H/t22-,25+;15-,19+;11-,13+;;;/m000.../s1.

What are the key properties of 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride?

5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride has a molecular weight of 1704.13 g/mol, XLogP of 16.25, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3R,5S)-3-amino-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;4-bromo-2-fluorobenzaldehyde;5-[(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylamino]-5-methylpiperidin-1-yl]quinoline-8-carbonitrile;tert-butyl 4-[4-[[[(3R,5S)-1-(8-cyanoquinolin-5-yl)-5-methylpiperidin-3-yl]amino]methyl]-3-fluorophenyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 167562615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).