3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate

C114H116BBr3N14O12 — CID 162045056

IUPAC3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nccc(B3OC(C)(C)C(C)(C)O3)c2c1.CC(C)(C)OC(=O)c1ccc2nccc(Br)c2c1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2Br)C2CCC3C2)n1.O=C(O)c1ccc2nccc(Br)c2c1
InChIInChI=1S/2C28H28N4O2.C20H26BNO4.C14H14BrN3.C14H14BrNO2.C10H6BrNO2/c2*1-16-6-5-7-23(30-16)24-25(32-19-10-8-17(14-19)26(32)31-24)20-12-13-29-22-11-9-18(15-21(20)22)27(33)34-28(2,3)4;1-18(2,3)24-17(23)13-8-9-16-14(12-13)15(10-11-22-16)21-25-19(4,5)20(6,7)26-21;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12;1-14(2,3)18-13(17)9-4-5-12-10(8-9)11(15)6-7-16-12;11-8-3-4-12-9-2-1-6(10(13)14)5-7(8)9/h2*5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;8-12H,1-7H3;2-4,9-10H,5-7H2,1H3;4-8H,1-3H3;1-5H,(H,13,14)
InChIKeyYXTWTFSPDWSTCN-UHFFFAOYSA-N
MW2124.79 g/mol
LogP26.47
Rot. Bonds11

About 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate

3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate (PubChem CID 162045056) has the molecular formula C114H116BBr3N14O12 and a molecular weight of 2124.79 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;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate.

Molecular Properties

Compound Name3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate
PubChem CID162045056
Molecular FormulaC114H116BBr3N14O12
Molecular Weight2124.79 g/mol
Exact Mass2120.65
IUPAC Name3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate
SMILESCC(C)(C)OC(=O)c1ccc2nccc(B3OC(C)(C)C(C)(C)O3)c2c1.CC(C)(C)OC(=O)c1ccc2nccc(Br)c2c1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2Br)C2CCC3C2)n1.O=C(O)c1ccc2nccc(Br)c2c1
InChIInChI=1S/2C28H28N4O2.C20H26BNO4.C14H14BrN3.C14H14BrNO2.C10H6BrNO2/c2*1-16-6-5-7-23(30-16)24-25(32-19-10-8-17(14-19)26(32)31-24)20-12-13-29-22-11-9-18(15-21(20)22)27(33)34-28(2,3)4;1-18(2,3)24-17(23)13-8-9-16-14(12-13)15(10-11-22-16)21-25-19(4,5)20(6,7)26-21;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12;1-14(2,3)18-13(17)9-4-5-12-10(8-9)11(15)6-7-16-12;11-8-3-4-12-9-2-1-6(10(13)14)5-7(8)9/h2*5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;8-12H,1-7H3;2-4,9-10H,5-7H2,1H3;4-8H,1-3H3;1-5H,(H,13,14)
InChIKeyYXTWTFSPDWSTCN-UHFFFAOYSA-N
XLogP26.47
TPSA317.54 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002124.79
LogP ≤ 526.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate with MolForge

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Related Compounds

4-Bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate
CID 157073382
3-Bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2,4-dibromopyridine;(4-methoxycarbonylphenyl)boronic acid;[2-(4-methoxycarbonylphenyl)-4-pyridinyl]boronic acid;methyl 4-(4-bromo-2-pyridinyl)benzoate;4-[4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]-2-pyridinyl]benzamide
CID 157302100
6-bromoquinoline-4-carboxylic acid;methyl 6-bromoquinoline-4-carboxylate;methyl 6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;6-[(1S,7R)-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 157524400
3-Bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate
CID 157717803
Tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;bis(4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide);4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylic acid
CID 159091509
Tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate;4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxamide
CID 159536947
(1S,7R)-3-bromo-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;2-bromo-1-(5-fluoro-2-pyridinyl)ethanone;(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxamide;(1S,4R)-2-[2-(5-fluoro-2-pyridinyl)-2-oxoethyl]-2-azabicyclo[2.2.1]heptan-3-one;(1S,4R)-3-methoxy-2-azabicyclo[2.2.1]hept-2-ene;methyl 6-[(1S,7R)-4-(5-fluoro-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-4-carboxylate;methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-4-carboxylate
CID 161199658

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;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate?
The IUPAC name of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate (CID 162045056) is 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate.
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;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate?
The canonical SMILES for 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate is CC(C)(C)OC(=O)c1ccc2nccc(B3OC(C)(C)C(C)(C)O3)c2c1.CC(C)(C)OC(=O)c1ccc2nccc(Br)c2c1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2-c2ccnc4ccc(C(=O)OC(C)(C)C)cc24)C2CCC3C2)n1.Cc1cccc(-c2nc3n(c2Br)C2CCC3C2)n1.O=C(O)c1ccc2nccc(Br)c2c1.
What is the InChIKey of 3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate?
The InChIKey is YXTWTFSPDWSTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H28N4O2.C20H26BNO4.C14H14BrN3.C14H14BrNO2.C10H6BrNO2/c2*1-16-6-5-7-23(30-16)24-25(32-19-10-8-17(14-19)26(32)31-24)20-12-13-29-22-11-9-18(15-21(20)22)27(33)34-28(2,3)4;1-18(2,3)24-17(23)13-8-9-16-14(12-13)15(10-11-22-16)21-25-19(4,5)20(6,7)26-21;1-8-3-2-4-11(16-8)12-13(15)18-10-6-5-9(7-10)14(18)17-12;1-14(2,3)18-13(17)9-4-5-12-10(8-9)11(15)6-7-16-12;11-8-3-4-12-9-2-1-6(10(13)14)5-7(8)9/h2*5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;8-12H,1-7H3;2-4,9-10H,5-7H2,1H3;4-8H,1-3H3;1-5H,(H,13,14).
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;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate?
3-bromo-4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-diene;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate has a molecular weight of 2124.79 g/mol, XLogP of 26.47, 11 rotatable bonds, 1 hydrogen bond donors, and 25 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;4-bromoquinoline-6-carboxylic acid;tert-butyl 4-bromoquinoline-6-carboxylate;bis(tert-butyl 4-[4-(6-methyl-2-pyridinyl)-2,5-diazatricyclo[5.2.1.02,6]deca-3,5-dien-3-yl]quinoline-6-carboxylate);tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline-6-carboxylate is sourced from PubChem (CID 162045056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).