4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C68H69F2N9O18 — CID 157443257

IUPAC4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(OCCN)c3C2=O)C1=O.COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCOCCCOCCC(=O)NCCOc1cccc2c1C(=O)N(C1CCC(=O)N(C)C1=O)C2=O
InChIInChI=1S/C52H52F2N6O13.C16H17N3O5/c1-59-45(62)15-13-38(48(59)64)60-47(63)34-6-3-7-41(46(34)49(60)65)72-27-21-56-44(61)17-26-70-23-4-22-69-24-5-25-71-43-30-37-35(29-42(43)68-2)39(16-20-55-37)73-40-14-12-33(28-36(40)54)58-51(67)52(18-19-52)50(66)57-32-10-8-31(53)9-11-32;1-18-12(20)6-5-10(15(18)22)19-14(21)9-3-2-4-11(24-8-7-17)13(9)16(19)23/h3,6-12,14,16,20,28-30,38H,4-5,13,15,17-19,21-27H2,1-2H3,(H,56,61)(H,57,66)(H,58,67);2-4,10H,5-8,17H2,1H3
InChIKeyBRXRRMSQAMBGHK-UHFFFAOYSA-N
MW1338.34 g/mol
LogP5.96
Rot. Bonds28

About 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 157443257) has the molecular formula C68H69F2N9O18 and a molecular weight of 1338.34 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID157443257
Molecular FormulaC68H69F2N9O18
Molecular Weight1338.34 g/mol
Exact Mass1337.47
IUPAC Name4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCN1C(=O)CCC(N2C(=O)c3cccc(OCCN)c3C2=O)C1=O.COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCOCCCOCCC(=O)NCCOc1cccc2c1C(=O)N(C1CCC(=O)N(C)C1=O)C2=O
InChIInChI=1S/C52H52F2N6O13.C16H17N3O5/c1-59-45(62)15-13-38(48(59)64)60-47(63)34-6-3-7-41(46(34)49(60)65)72-27-21-56-44(61)17-26-70-23-4-22-69-24-5-25-71-43-30-37-35(29-42(43)68-2)39(16-20-55-37)73-40-14-12-33(28-36(40)54)58-51(67)52(18-19-52)50(66)57-32-10-8-31(53)9-11-32;1-18-12(20)6-5-10(15(18)22)19-14(21)9-3-2-4-11(24-8-7-17)13(9)16(19)23/h3,6-12,14,16,20,28-30,38H,4-5,13,15,17-19,21-27H2,1-2H3,(H,56,61)(H,57,66)(H,58,67);2-4,10H,5-8,17H2,1H3
InChIKeyBRXRRMSQAMBGHK-UHFFFAOYSA-N
XLogP5.96
TPSA340.34 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds28
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.34
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide with MolForge

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Related Compounds

1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779116
tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate
CID 89471054
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
1-N'-[3-fluoro-4-[6-methoxy-7-[3-(morpholin-4-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139403816
sodium;4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;hydride
CID 175043268
1-N'-[3-fluoro-4-[6-methoxy-7-[2-(morpholin-4-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139323382
1-N'-[3-fluoro-4-[6-methoxy-7-[3-[(2-oxothiolan-3-yl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155184758
sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride
CID 175044490
calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)
CID 142330410
magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)
CID 142330478
1-N'-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrate
CID 53385812
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 157443257) is 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CN1C(=O)CCC(N2C(=O)c3cccc(OCCN)c3C2=O)C1=O.COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCOCCCOCCC(=O)NCCOc1cccc2c1C(=O)N(C1CCC(=O)N(C)C1=O)C2=O.
What is the InChIKey of 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is BRXRRMSQAMBGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52F2N6O13.C16H17N3O5/c1-59-45(62)15-13-38(48(59)64)60-47(63)34-6-3-7-41(46(34)49(60)65)72-27-21-56-44(61)17-26-70-23-4-22-69-24-5-25-71-43-30-37-35(29-42(43)68-2)39(16-20-55-37)73-40-14-12-33(28-36(40)54)58-51(67)52(18-19-52)50(66)57-32-10-8-31(53)9-11-32;1-18-12(20)6-5-10(15(18)22)19-14(21)9-3-2-4-11(24-8-7-17)13(9)16(19)23/h3,6-12,14,16,20,28-30,38H,4-5,13,15,17-19,21-27H2,1-2H3,(H,56,61)(H,57,66)(H,58,67);2-4,10H,5-8,17H2,1H3.
What are the key properties of 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 1338.34 g/mol, XLogP of 5.96, 28 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-2-(1-methyl-2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;1-N'-[3-fluoro-4-[6-methoxy-7-[3-[3-[3-[2-[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethylamino]-3-oxopropoxy]propoxy]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 157443257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).