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

C72H74BBr2N7O10 — CID 157073382

IUPAC4-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
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.O=C(O)c1ccc2nccc(Br)c2c1
InChIInChI=1S/C28H28N4O2.C20H26BNO4.C14H14BrNO2.C10H6BrNO2/c1-16-6-5-7-23(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;1-14(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/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;8-12H,1-7H3;4-8H,1-3H3;1-5H,(H,13,14)
InChIKeyACRNQJOPOYKKGB-UHFFFAOYSA-N
MW1368.04 g/mol
LogP16.38
Rot. Bonds7

About 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

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 (PubChem CID 157073382) has the molecular formula C72H74BBr2N7O10 and a molecular weight of 1368.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID157073382
Molecular FormulaC72H74BBr2N7O10
Molecular Weight1368.04 g/mol
Exact Mass1365.40
IUPAC Name4-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
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.O=C(O)c1ccc2nccc(Br)c2c1
InChIInChI=1S/C28H28N4O2.C20H26BNO4.C14H14BrNO2.C10H6BrNO2/c1-16-6-5-7-23(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;1-14(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/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;8-12H,1-7H3;4-8H,1-3H3;1-5H,(H,13,14)
InChIKeyACRNQJOPOYKKGB-UHFFFAOYSA-N
XLogP16.38
TPSA216.93 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001368.04
LogP ≤ 516.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 134439626
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 134439877
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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.O=C(O)c1ccc2nccc(Br)c2c1.
What is the InChIKey of 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?
The InChIKey is ACRNQJOPOYKKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2.C20H26BNO4.C14H14BrNO2.C10H6BrNO2/c1-16-6-5-7-23(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;1-14(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/h5-7,9,11-13,15,17,19H,8,10,14H2,1-4H3;8-12H,1-7H3;4-8H,1-3H3;1-5H,(H,13,14).
What are the key properties of 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?
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 has a molecular weight of 1368.04 g/mol, XLogP of 16.38, 7 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157073382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).