N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide

C47H46FN7O9 — CID 156785434

IUPACN-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
SMILESCCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCCCC(O)Nc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c(OC)cc34)c(F)c1)c(C)n2C
InChIInChI=1S/C47H46FN7O9/c1-5-26-9-13-35-32(18-26)43(58)42(25(2)54(35)3)45(60)52-29-11-15-37(33(48)20-29)64-46-31-21-38(62-4)39(22-34(31)49-24-50-46)63-17-7-6-8-40(56)51-28-10-12-30-27(19-28)23-55(47(30)61)36-14-16-41(57)53-44(36)59/h9-13,15,18-22,24,36,40,51,56H,5-8,14,16-17,23H2,1-4H3,(H,52,60)(H,53,57,59)
InChIKeyZPIAXAYKIWVBHD-UHFFFAOYSA-N
MW871.92 g/mol
LogP6.29
Rot. Bonds15

About N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide

N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide (PubChem CID 156785434) has the molecular formula C47H46FN7O9 and a molecular weight of 871.92 g/mol. Its IUPAC name is N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
PubChem CID156785434
Molecular FormulaC47H46FN7O9
Molecular Weight871.92 g/mol
Exact Mass871.33
IUPAC NameN-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
SMILESCCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCCCC(O)Nc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c(OC)cc34)c(F)c1)c(C)n2C
InChIInChI=1S/C47H46FN7O9/c1-5-26-9-13-35-32(18-26)43(58)42(25(2)54(35)3)45(60)52-29-11-15-37(33(48)20-29)64-46-31-21-38(62-4)39(22-34(31)49-24-50-46)63-17-7-6-8-40(56)51-28-10-12-30-27(19-28)23-55(47(30)61)36-14-16-41(57)53-44(36)59/h9-13,15,18-22,24,36,40,51,56H,5-8,14,16-17,23H2,1-4H3,(H,52,60)(H,53,57,59)
InChIKeyZPIAXAYKIWVBHD-UHFFFAOYSA-N
XLogP6.29
TPSA203.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.92
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide with MolForge

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Related Compounds

N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-4-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 156785416
N-[4-[7-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-6-oxohexoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 166150488
N-[4-[7-[10-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]-10-oxodecoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 167228380
N-[4-[7-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide
CID 167228368
N-[4-[7-[2-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]ethynyl]anilino]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 166150438
N-[4-[7-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindole-5-carbonyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxoethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 175806276
N-[3-fluoro-4-[7-methoxy-6-(3-methoxypropoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 139533679
N-[3-fluoro-4-[6-methoxy-7-(3-methylbutoxy)quinazolin-4-yl]oxyphenyl]-1,2-dimethyl-4-oxo-6-(trifluoromethoxy)quinoline-3-carboxamide
CID 139554444
3-[2-[4-(6,7-dimethoxyquinazolin-4-yl)oxy-3-fluorophenyl]acetyl]-6-ethyl-1,2-dimethylquinolin-4-one
CID 159567255
3-[6-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxymethyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 168872606
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-6-methoxynaphthalene-2-carboxamide
CID 166819388
N-[3-fluoro-4-[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-methylcyclopropane-1-carboxamide
CID 134566631

Frequently Asked Questions

What is the IUPAC name of N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide (CID 156785434) is N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide is CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ncnc4cc(OCCCCC(O)Nc5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)c(OC)cc34)c(F)c1)c(C)n2C.
What is the InChIKey of N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is ZPIAXAYKIWVBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46FN7O9/c1-5-26-9-13-35-32(18-26)43(58)42(25(2)54(35)3)45(60)52-29-11-15-37(33(48)20-29)64-46-31-21-38(62-4)39(22-34(31)49-24-50-46)63-17-7-6-8-40(56)51-28-10-12-30-27(19-28)23-55(47(30)61)36-14-16-41(57)53-44(36)59/h9-13,15,18-22,24,36,40,51,56H,5-8,14,16-17,23H2,1-4H3,(H,52,60)(H,53,57,59).
What are the key properties of N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide?
N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 871.92 g/mol, XLogP of 6.29, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[7-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]amino]-5-hydroxypentoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-6-ethyl-1,2-dimethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 156785434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).