3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile

C88H76BBr2N17O3 — CID 162103618

About 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile

3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile (PubChem CID 162103618) has the molecular formula C88H76BBr2N17O3 and a molecular weight of 1590.31 g/mol. Its IUPAC name is 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile.

Molecular Properties

• Compound Name: 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile
• PubChem CID: 162103618
• Molecular Formula: C88H76BBr2N17O3
• Molecular Weight: 1590.31 g/mol
• Exact Mass: 1587.48
• IUPAC Name: 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile
• SMILES: CC1(C)OB(c2ccc3nccc(C#N)c3c2)OC1(C)C.Cc1cccc(-c2nc3n(c2-c2ccc4nccc(C#N)c4c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccc4nccc(C(N)=O)c4c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2Br)C2CCC3C2)n1.N#Cc1ccnc2ccc(Br)cc12
• InChI: InChI=1S/C24H21N5O.C24H19N5.C16H17BN2O2.C14H14BrN3.C10H5BrN2/c1-13-3-2-4-20(27-13)21-22(29-16-7-5-15(11-16)24(29)28-21)14-6-8-19-18(12-14)17(23(25)30)9-10-26-19;1-14-3-2-4-21(27-14)22-23(29-18-7-5-16(11-18)24(29)28-22)15-6-8-20-19(12-15)17(13-25)9-10-26-20;1-15(2)16(3,4)21-17(20-15)12-5-6-14-13(9-12)11(10-18)7-8-19-14;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12;11-8-1-2-10-9(5-8)7(6-12)3-4-13-10/h2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30);2-4,6,8-10,12,16,18H,5,7,11H2,1H3;5-9H,1-4H3;2-4,9-10H,5-7H2,1H3;1-5H
• InChIKey: ZFFGNSCGEGWVBO-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 276.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 7
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1590.31
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile?

The IUPAC name of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile (CID 162103618) is 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile.

What is the SMILES notation for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile?

The canonical SMILES for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile is CC1(C)OB(c2ccc3nccc(C#N)c3c2)OC1(C)C.Cc1cccc(-c2nc3n(c2-c2ccc4nccc(C#N)c4c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccc4nccc(C(N)=O)c4c2)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2Br)C2CCC3C2)n1.N#Cc1ccnc2ccc(Br)cc12.

What is the InChIKey of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile?

The InChIKey is ZFFGNSCGEGWVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O.C24H19N5.C16H17BN2O2.C14H14BrN3.C10H5BrN2/c1-13-3-2-4-20(27-13)21-22(29-16-7-5-15(11-16)24(29)28-21)14-6-8-19-18(12-14)17(23(25)30)9-10-26-19;1-14-3-2-4-21(27-14)22-23(29-18-7-5-16(11-18)24(29)28-22)15-6-8-20-19(12-15)17(13-25)9-10-26-20;1-15(2)16(3,4)21-17(20-15)12-5-6-14-13(9-12)11(10-18)7-8-19-14;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12;11-8-1-2-10-9(5-8)7(6-12)3-4-13-10/h2-4,6,8-10,12,15-16H,5,7,11H2,1H3,(H2,25,30);2-4,6,8-10,12,16,18H,5,7,11H2,1H3;5-9H,1-4H3;2-4,9-10H,5-7H2,1H3;1-5H.

What are the key properties of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile?

3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile has a molecular weight of 1590.31 g/mol, XLogP of 18.67, 7 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-bromoquinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carbonitrile;6-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carbonitrile is sourced from PubChem (CID 162103618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).