2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide

C115H201B2BrI2N12O8 — CID 160789374

About 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide

2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide (PubChem CID 160789374) has the molecular formula C115H201B2BrI2N12O8 and a molecular weight of 2235.28 g/mol. Its IUPAC name is 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide.

Molecular Properties

• Compound Name: 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide
• PubChem CID: 160789374
• Molecular Formula: C115H201B2BrI2N12O8
• Molecular Weight: 2235.28 g/mol
• Exact Mass: 2233.31
• IUPAC Name: 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCB(O)O.CCCC.CCCC.CCCc1ccc(N2CCc3cccc(C(=O)NC)c3C2)nc1C.CCCc1ccc(N2CCc3cccc(C(=O)NC)c3C2)nc1C.CNC(=O)c1cccc2c1CN(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C)n1)CC2.CNC(=O)c1cccc2c1CN(c1ccc(Br)c(C)n1)CC2.I.I
• InChI: InChI=1S/C23H30BN3O3.2C20H25N3O.C17H18BrN3O.2C4H10.C3H9BO2.12C2H6.2HI/c1-15-19(24-29-22(2,3)23(4,5)30-24)10-11-20(26-15)27-13-12-16-8-7-9-17(18(16)14-27)21(28)25-6;2*1-4-6-15-9-10-19(22-14(15)2)23-12-11-16-7-5-8-17(18(16)13-23)20(24)21-3;1-11-15(18)6-7-16(20-11)21-9-8-12-4-3-5-13(14(12)10-21)17(22)19-2;2*1-3-4-2;1-2-3-4(5)6;12*1-2;;/h7-11H,12-14H2,1-6H3,(H,25,28);2*5,7-10H,4,6,11-13H2,1-3H3,(H,21,24);3-7H,8-10H2,1-2H3,(H,19,22);2*3-4H2,1-2H3;5-6H,2-3H2,1H3;12*1-2H3;2*1H
• InChIKey: GDCDKDGCBKCWBS-UHFFFAOYSA-N
• XLogP: 29.25
• TPSA: 239.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2235.28
LogP ≤ 5	29.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide?

The IUPAC name of 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide (CID 160789374) is 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide.

What is the SMILES notation for 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide?

The canonical SMILES for 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCCB(O)O.CCCC.CCCC.CCCc1ccc(N2CCc3cccc(C(=O)NC)c3C2)nc1C.CCCc1ccc(N2CCc3cccc(C(=O)NC)c3C2)nc1C.CNC(=O)c1cccc2c1CN(c1ccc(B3OC(C)(C)C(C)(C)O3)c(C)n1)CC2.CNC(=O)c1cccc2c1CN(c1ccc(Br)c(C)n1)CC2.I.I.

What is the InChIKey of 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide?

The InChIKey is GDCDKDGCBKCWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30BN3O3.2C20H25N3O.C17H18BrN3O.2C4H10.C3H9BO2.12C2H6.2HI/c1-15-19(24-29-22(2,3)23(4,5)30-24)10-11-20(26-15)27-13-12-16-8-7-9-17(18(16)14-27)21(28)25-6;2*1-4-6-15-9-10-19(22-14(15)2)23-12-11-16-7-5-8-17(18(16)13-23)20(24)21-3;1-11-15(18)6-7-16(20-11)21-9-8-12-4-3-5-13(14(12)10-21)17(22)19-2;2*1-3-4-2;1-2-3-4(5)6;12*1-2;;/h7-11H,12-14H2,1-6H3,(H,25,28);2*5,7-10H,4,6,11-13H2,1-3H3,(H,21,24);3-7H,8-10H2,1-2H3,(H,19,22);2*3-4H2,1-2H3;5-6H,2-3H2,1H3;12*1-2H3;2*1H.

What are the key properties of 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide?

2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide has a molecular weight of 2235.28 g/mol, XLogP of 29.25, 17 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-6-methyl-2-pyridinyl)-N-methyl-3,4-dihydro-1H-isoquinoline-8-carboxamide;butane;ethane;bis(N-methyl-2-(6-methyl-5-propyl-2-pyridinyl)-3,4-dihydro-1H-isoquinoline-8-carboxamide);N-methyl-2-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-3,4-dihydro-1H-isoquinoline-8-carboxamide;propylboronic acid;dihydroiodide is sourced from PubChem (CID 160789374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).