6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

C62H76BrIN10O8Si2 — CID 87178046

IUPAC6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)O)n3COCC[Si](C)(C)C)cc2)nc2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)n3COCC[Si](C)(C)C)cc12.COc1nc(-c2ccc(I)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C47H66N8O7Si2.C15H10BrIN2O/c1-47(2,3)62-46(58)53-22-12-14-38(53)43-49-29-40(55(43)31-61-24-26-64(8,9)10)34-19-20-36-35(27-34)44(59-4)51-41(50-36)33-17-15-32(16-18-33)39-28-48-42(37-13-11-21-52(37)45(56)57)54(39)30-60-23-25-63(5,6)7;1-20-15-12-8-10(16)4-7-13(12)18-14(19-15)9-2-5-11(17)6-3-9/h15-20,27-29,37-38H,11-14,21-26,30-31H2,1-10H3,(H,56,57);2-8H,1H3/t37-,38-;/m0./s1
InChIKeyIPAIKOZQUGSARN-VRJWYGQHSA-N
MW1352.33 g/mol
LogP15.22
Rot. Bonds18

About 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid

6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 87178046) has the molecular formula C62H76BrIN10O8Si2 and a molecular weight of 1352.33 g/mol. Its IUPAC name is 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID87178046
Molecular FormulaC62H76BrIN10O8Si2
Molecular Weight1352.33 g/mol
Exact Mass1350.36
IUPAC Name6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid
SMILESCOc1nc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)O)n3COCC[Si](C)(C)C)cc2)nc2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)n3COCC[Si](C)(C)C)cc12.COc1nc(-c2ccc(I)cc2)nc2ccc(Br)cc12
InChIInChI=1S/C47H66N8O7Si2.C15H10BrIN2O/c1-47(2,3)62-46(58)53-22-12-14-38(53)43-49-29-40(55(43)31-61-24-26-64(8,9)10)34-19-20-36-35(27-34)44(59-4)51-41(50-36)33-17-15-32(16-18-33)39-28-48-42(37-13-11-21-52(37)45(56)57)54(39)30-60-23-25-63(5,6)7;1-20-15-12-8-10(16)4-7-13(12)18-14(19-15)9-2-5-11(17)6-3-9/h15-20,27-29,37-38H,11-14,21-26,30-31H2,1-10H3,(H,56,57);2-8H,1H3/t37-,38-;/m0./s1
InChIKeyIPAIKOZQUGSARN-VRJWYGQHSA-N
XLogP15.22
TPSA194.20 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001352.33
LogP ≤ 515.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid (CID 87178046) is 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is COc1nc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)O)n3COCC[Si](C)(C)C)cc2)nc2ccc(-c3cnc([C@@H]4CCCN4C(=O)OC(C)(C)C)n3COCC[Si](C)(C)C)cc12.COc1nc(-c2ccc(I)cc2)nc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is IPAIKOZQUGSARN-VRJWYGQHSA-N. The full InChI is InChI=1S/C47H66N8O7Si2.C15H10BrIN2O/c1-47(2,3)62-46(58)53-22-12-14-38(53)43-49-29-40(55(43)31-61-24-26-64(8,9)10)34-19-20-36-35(27-34)44(59-4)51-41(50-36)33-17-15-32(16-18-33)39-28-48-42(37-13-11-21-52(37)45(56)57)54(39)30-60-23-25-63(5,6)7;1-20-15-12-8-10(16)4-7-13(12)18-14(19-15)9-2-5-11(17)6-3-9/h15-20,27-29,37-38H,11-14,21-26,30-31H2,1-10H3,(H,56,57);2-8H,1H3/t37-,38-;/m0./s1.
What are the key properties of 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid?
6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 1352.33 g/mol, XLogP of 15.22, 18 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(4-iodophenyl)-4-methoxyquinazoline;(2S)-2-[5-[4-[4-methoxy-6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3-(2-trimethylsilylethoxymethyl)imidazol-4-yl]quinazolin-2-yl]phenyl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87178046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).