3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne

C177H224BrIN14O51 — CID 167598804

IUPAC3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne
SMILESC#CCBr.C#CCCCOCCOCCOCCOCC#C.CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(C#CCCCOCCOCCOCCOCC#Cc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4=O)C5=O)cccc3C2=O)C1=O.CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(CCCOCCOCCOCCOCCCc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4=O)C5=O)cccc3C2=O)C1=O.CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(I)cccc3C2=O)C1=O.O=C1CCC(N2Cc3c(CCCOCCOCCOCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cccc3C2=O)C(=O)N1.OCCOCCOCCO
InChIInChI=1S/C50H58N4O14.C48H62N4O14.C38H46N4O10.C18H19IN2O5.C14H22O4.C6H14O4.C3H3Br/c1-49(2,3)67-47(61)53-41(55)21-19-39(45(53)59)51-31-37-33(14-10-17-35(37)43(51)57)13-8-7-9-23-63-25-27-65-29-30-66-28-26-64-24-12-16-34-15-11-18-36-38(34)32-52(44(36)58)40-20-22-42(56)54(46(40)60)48(62)68-50(4,5)6;1-47(2,3)65-45(59)51-39(53)19-17-37(43(51)57)49-29-35-31(11-7-15-33(35)41(49)55)13-9-21-61-23-25-63-27-28-64-26-24-62-22-10-14-32-12-8-16-34-36(32)30-50(42(34)56)38-18-20-40(54)52(44(38)58)46(60)66-48(4,5)6;43-33-13-11-31(35(45)39-33)41-23-29-25(5-1-9-27(29)37(41)47)7-3-15-49-17-19-51-21-22-52-20-18-50-16-4-8-26-6-2-10-28-30(26)24-42(38(28)48)32-12-14-34(44)40-36(32)46;1-18(2,3)26-17(25)21-14(22)8-7-13(16(21)24)20-9-11-10(15(20)23)5-4-6-12(11)19;1-3-5-6-8-16-10-12-18-14-13-17-11-9-15-7-4-2;7-1-3-9-5-6-10-4-2-8;1-2-3-4/h10-11,14-15,17-18,39-40H,7,9,19-32H2,1-6H3;7-8,11-12,15-16,37-38H,9-10,13-14,17-30H2,1-6H3;1-2,5-6,9-10,31-32H,3-4,7-8,11-24H2,(H,39,43,45)(H,40,44,46);4-6,13H,7-9H2,1-3H3;1-2H,5-14H2;7-8H,1-6H2;1H,3H2
InChIKeyJLFDKAIOEPXDNW-UHFFFAOYSA-N
MW3570.59 g/mol
LogP15.55
Rot. Bonds74

About 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne

3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne (PubChem CID 167598804) has the molecular formula C177H224BrIN14O51 and a molecular weight of 3570.59 g/mol. Its IUPAC name is 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne.

Molecular Properties

Compound Name3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne
PubChem CID167598804
Molecular FormulaC177H224BrIN14O51
Molecular Weight3570.59 g/mol
Exact Mass3567.36
IUPAC Name3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne
SMILESC#CCBr.C#CCCCOCCOCCOCCOCC#C.CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(C#CCCCOCCOCCOCCOCC#Cc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4=O)C5=O)cccc3C2=O)C1=O.CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(CCCOCCOCCOCCOCCCc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4=O)C5=O)cccc3C2=O)C1=O.CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(I)cccc3C2=O)C1=O.O=C1CCC(N2Cc3c(CCCOCCOCCOCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cccc3C2=O)C(=O)N1.OCCOCCOCCO
InChIInChI=1S/C50H58N4O14.C48H62N4O14.C38H46N4O10.C18H19IN2O5.C14H22O4.C6H14O4.C3H3Br/c1-49(2,3)67-47(61)53-41(55)21-19-39(45(53)59)51-31-37-33(14-10-17-35(37)43(51)57)13-8-7-9-23-63-25-27-65-29-30-66-28-26-64-24-12-16-34-15-11-18-36-38(34)32-52(44(36)58)40-20-22-42(56)54(46(40)60)48(62)68-50(4,5)6;1-47(2,3)65-45(59)51-39(53)19-17-37(43(51)57)49-29-35-31(11-7-15-33(35)41(49)55)13-9-21-61-23-25-63-27-28-64-26-24-62-22-10-14-32-12-8-16-34-36(32)30-50(42(34)56)38-18-20-40(54)52(44(38)58)46(60)66-48(4,5)6;43-33-13-11-31(35(45)39-33)41-23-29-25(5-1-9-27(29)37(41)47)7-3-15-49-17-19-51-21-22-52-20-18-50-16-4-8-26-6-2-10-28-30(26)24-42(38(28)48)32-12-14-34(44)40-36(32)46;1-18(2,3)26-17(25)21-14(22)8-7-13(16(21)24)20-9-11-10(15(20)23)5-4-6-12(11)19;1-3-5-6-8-16-10-12-18-14-13-17-11-9-15-7-4-2;7-1-3-9-5-6-10-4-2-8;1-2-3-4/h10-11,14-15,17-18,39-40H,7,9,19-32H2,1-6H3;7-8,11-12,15-16,37-38H,9-10,13-14,17-30H2,1-6H3;1-2,5-6,9-10,31-32H,3-4,7-8,11-24H2,(H,39,43,45)(H,40,44,46);4-6,13H,7-9H2,1-3H3;1-2H,5-14H2;7-8H,1-6H2;1H,3H2
InChIKeyJLFDKAIOEPXDNW-UHFFFAOYSA-N
XLogP15.55
TPSA759.51 Ų
H-Bond Donors4
H-Bond Acceptors51
Rotatable Bonds74
Heavy Atoms244
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003570.59
LogP ≤ 515.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne?
The IUPAC name of 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne (CID 167598804) is 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne.
What is the SMILES notation for 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne?
The canonical SMILES for 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne is C#CCBr.C#CCCCOCCOCCOCCOCC#C.CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(C#CCCCOCCOCCOCCOCC#Cc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4=O)C5=O)cccc3C2=O)C1=O.CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(CCCOCCOCCOCCOCCCc4cccc5c4CN(C4CCC(=O)N(C(=O)OC(C)(C)C)C4=O)C5=O)cccc3C2=O)C1=O.CC(C)(C)OC(=O)N1C(=O)CCC(N2Cc3c(I)cccc3C2=O)C1=O.O=C1CCC(N2Cc3c(CCCOCCOCCOCCOCCCc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cccc3C2=O)C(=O)N1.OCCOCCOCCO.
What is the InChIKey of 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne?
The InChIKey is JLFDKAIOEPXDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58N4O14.C48H62N4O14.C38H46N4O10.C18H19IN2O5.C14H22O4.C6H14O4.C3H3Br/c1-49(2,3)67-47(61)53-41(55)21-19-39(45(53)59)51-31-37-33(14-10-17-35(37)43(51)57)13-8-7-9-23-63-25-27-65-29-30-66-28-26-64-24-12-16-34-15-11-18-36-38(34)32-52(44(36)58)40-20-22-42(56)54(46(40)60)48(62)68-50(4,5)6;1-47(2,3)65-45(59)51-39(53)19-17-37(43(51)57)49-29-35-31(11-7-15-33(35)41(49)55)13-9-21-61-23-25-63-27-28-64-26-24-62-22-10-14-32-12-8-16-34-36(32)30-50(42(34)56)38-18-20-40(54)52(44(38)58)46(60)66-48(4,5)6;43-33-13-11-31(35(45)39-33)41-23-29-25(5-1-9-27(29)37(41)47)7-3-15-49-17-19-51-21-22-52-20-18-50-16-4-8-26-6-2-10-28-30(26)24-42(38(28)48)32-12-14-34(44)40-36(32)46;1-18(2,3)26-17(25)21-14(22)8-7-13(16(21)24)20-9-11-10(15(20)23)5-4-6-12(11)19;1-3-5-6-8-16-10-12-18-14-13-17-11-9-15-7-4-2;7-1-3-9-5-6-10-4-2-8;1-2-3-4/h10-11,14-15,17-18,39-40H,7,9,19-32H2,1-6H3;7-8,11-12,15-16,37-38H,9-10,13-14,17-30H2,1-6H3;1-2,5-6,9-10,31-32H,3-4,7-8,11-24H2,(H,39,43,45)(H,40,44,46);4-6,13H,7-9H2,1-3H3;1-2H,5-14H2;7-8H,1-6H2;1H,3H2.
What are the key properties of 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne?
3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne has a molecular weight of 3570.59 g/mol, XLogP of 15.55, 74 rotatable bonds, 4 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-yne;tert-butyl 3-(7-iodo-3-oxo-1H-isoindol-2-yl)-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[3-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;tert-butyl 3-[7-[5-[2-[2-[2-[3-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]pent-1-ynyl]-3-oxo-1H-isoindol-2-yl]-2,6-dioxopiperidine-1-carboxylate;3-[7-[3-[2-[2-[2-[3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;2-[2-(2-hydroxyethoxy)ethoxy]ethanol;5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]pent-1-yne is sourced from PubChem (CID 167598804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).