1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane

C81H83BBr2Cl2F4N12O5 — CID 159225694

About 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane

1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane (PubChem CID 159225694) has the molecular formula C81H83BBr2Cl2F4N12O5 and a molecular weight of 1622.15 g/mol. Its IUPAC name is 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane.

Molecular Properties

• Compound Name: 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane
• PubChem CID: 159225694
• Molecular Formula: C81H83BBr2Cl2F4N12O5
• Molecular Weight: 1622.15 g/mol
• Exact Mass: 1618.44
• IUPAC Name: 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane
• SMILES: C.C.C.CNC1CCN(c2c(Cl)cnc3ccc(Br)cc23)CC1.N#Cc1cccc(Br)c1O.OB(O)c1cc(F)cc(F)c1.[C-]#[N+]c1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(NC)CC4)c3c2)c1O.[C-]#[N+]c1cccc(-c2ccc3ncc(Cl)c(N4CCC(NC)CC4)c3c2)c1O
• InChI: InChI=1S/C28H24F2N4O.C22H21ClN4O.C15H17BrClN3.C7H4BrNO.C6H5BF2O2.3CH4/c1-31-21-8-10-34(11-9-21)27-23-14-17(22-4-3-5-26(32-2)28(22)35)6-7-25(23)33-16-24(27)18-12-19(29)15-20(30)13-18;1-24-15-8-10-27(11-9-15)21-17-12-14(6-7-19(17)26-13-18(21)23)16-4-3-5-20(25-2)22(16)28;1-18-11-4-6-20(7-5-11)15-12-8-10(16)2-3-14(12)19-9-13(15)17;8-6-3-1-2-5(4-9)7(6)10;8-5-1-4(7(10)11)2-6(9)3-5;;;/h3-7,12-16,21,31,35H,8-11H2,1H3;3-7,12-13,15,24,28H,8-11H2,1H3;2-3,8-9,11,18H,4-7H2,1H3;1-3,10H;1-3,10-11H;3*1H4
• InChIKey: KSGHBONCOZIGAL-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 218.14 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1622.15
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane?

The IUPAC name of 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane (CID 159225694) is 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane.

What is the SMILES notation for 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane?

The canonical SMILES for 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane is C.C.C.CNC1CCN(c2c(Cl)cnc3ccc(Br)cc23)CC1.N#Cc1cccc(Br)c1O.OB(O)c1cc(F)cc(F)c1.[C-]#[N+]c1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(NC)CC4)c3c2)c1O.[C-]#[N+]c1cccc(-c2ccc3ncc(Cl)c(N4CCC(NC)CC4)c3c2)c1O.

What is the InChIKey of 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane?

The InChIKey is KSGHBONCOZIGAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O.C22H21ClN4O.C15H17BrClN3.C7H4BrNO.C6H5BF2O2.3CH4/c1-31-21-8-10-34(11-9-21)27-23-14-17(22-4-3-5-26(32-2)28(22)35)6-7-25(23)33-16-24(27)18-12-19(29)15-20(30)13-18;1-24-15-8-10-27(11-9-15)21-17-12-14(6-7-19(17)26-13-18(21)23)16-4-3-5-20(25-2)22(16)28;1-18-11-4-6-20(7-5-11)15-12-8-10(16)2-3-14(12)19-9-13(15)17;8-6-3-1-2-5(4-9)7(6)10;8-5-1-4(7(10)11)2-6(9)3-5;;;/h3-7,12-16,21,31,35H,8-11H2,1H3;3-7,12-13,15,24,28H,8-11H2,1H3;2-3,8-9,11,18H,4-7H2,1H3;1-3,10H;1-3,10-11H;3*1H4.

What are the key properties of 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane?

1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane has a molecular weight of 1622.15 g/mol, XLogP of 18.71, 10 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-bromo-3-chloroquinolin-4-yl)-N-methylpiperidin-4-amine;3-bromo-2-hydroxybenzonitrile;2-[3-chloro-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;(3,5-difluorophenyl)boronic acid;2-[3-(3,5-difluorophenyl)-4-[4-(methylamino)piperidin-1-yl]quinolin-6-yl]-6-isocyanophenol;methane is sourced from PubChem (CID 159225694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).