2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide

C51H57FN10O10 — CID 165010987

IUPAC2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCN(CC(=O)CCCNC(=O)COc2c(OC)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC)CC1
InChIInChI=1S/C51H57FN10O10/c1-31-22-32(11-12-38(31)52)56-49-36-25-43(42(68-2)26-40(36)54-30-55-49)71-21-7-16-60-17-19-61(20-18-60)27-34(63)8-6-15-53-47(65)29-72-48-44(69-3)23-33(24-45(48)70-4)58-59-39-10-5-9-35-37(39)28-62(51(35)67)41-13-14-46(64)57-50(41)66/h5,9-12,22-26,30,41H,6-8,13-21,27-29H2,1-4H3,(H,53,65)(H,54,55,56)(H,57,64,66)/b59-58+
InChIKeyQDCHZSULSLZDKG-NTDNRIHLSA-N
MW989.07 g/mol
LogP5.95
Rot. Bonds22

About 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide

2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide (PubChem CID 165010987) has the molecular formula C51H57FN10O10 and a molecular weight of 989.07 g/mol. Its IUPAC name is 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide.

Molecular Properties

Compound Name2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide
PubChem CID165010987
Molecular FormulaC51H57FN10O10
Molecular Weight989.07 g/mol
Exact Mass988.42
IUPAC Name2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCN(CC(=O)CCCNC(=O)COc2c(OC)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC)CC1
InChIInChI=1S/C51H57FN10O10/c1-31-22-32(11-12-38(31)52)56-49-36-25-43(42(68-2)26-40(36)54-30-55-49)71-21-7-16-60-17-19-61(20-18-60)27-34(63)8-6-15-53-47(65)29-72-48-44(69-3)23-33(24-45(48)70-4)58-59-39-10-5-9-35-37(39)28-62(51(35)67)41-13-14-46(64)57-50(41)66/h5,9-12,22-26,30,41H,6-8,13-21,27-29H2,1-4H3,(H,53,65)(H,54,55,56)(H,57,64,66)/b59-58+
InChIKeyQDCHZSULSLZDKG-NTDNRIHLSA-N
XLogP5.95
TPSA227.81 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.07
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide?
The IUPAC name of 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide (CID 165010987) is 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide.
What is the SMILES notation for 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide?
The canonical SMILES for 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide is COc1cc2ncnc(Nc3ccc(F)c(C)c3)c2cc1OCCCN1CCN(CC(=O)CCCNC(=O)COc2c(OC)cc(/N=N/c3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)cc2OC)CC1.
What is the InChIKey of 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide?
The InChIKey is QDCHZSULSLZDKG-NTDNRIHLSA-N. The full InChI is InChI=1S/C51H57FN10O10/c1-31-22-32(11-12-38(31)52)56-49-36-25-43(42(68-2)26-40(36)54-30-55-49)71-21-7-16-60-17-19-61(20-18-60)27-34(63)8-6-15-53-47(65)29-72-48-44(69-3)23-33(24-45(48)70-4)58-59-39-10-5-9-35-37(39)28-62(51(35)67)41-13-14-46(64)57-50(41)66/h5,9-12,22-26,30,41H,6-8,13-21,27-29H2,1-4H3,(H,53,65)(H,54,55,56)(H,57,64,66)/b59-58+.
What are the key properties of 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide?
2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide has a molecular weight of 989.07 g/mol, XLogP of 5.95, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]diazenyl]-2,6-dimethoxyphenoxy]-N-[5-[4-[3-[4-(4-fluoro-3-methylanilino)-7-methoxyquinazolin-6-yl]oxypropyl]piperazin-1-yl]-4-oxopentyl]acetamide is sourced from PubChem (CID 165010987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).