4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

C182H200N28O31 — CID 157495835

IUPAC4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCOCCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C48H55N7O9.C46H51N7O8.2C44H47N7O7/c1-34-10-12-41(45(56)50-34)55-46(57)39-8-5-9-43(44(39)47(55)58)64-29-28-60-27-26-59-24-20-53-16-18-54(19-17-53)21-25-63-42-13-11-38-31-37(42)33-62-23-3-2-22-61-32-35-6-4-7-36(30-35)40-14-15-49-48(51-38)52-40;1-32-10-12-39(43(54)48-32)53-44(55)37-8-5-9-41(42(37)45(53)56)61-27-26-57-24-20-51-16-18-52(19-17-51)21-25-60-40-13-11-36-29-35(40)31-59-23-3-2-22-58-30-33-6-4-7-34(28-33)38-14-15-47-46(49-36)50-38;1-30-10-12-37(41(52)46-30)51-42(53)35-8-5-9-39(40(35)43(51)54)58-25-21-50-18-16-49(17-19-50)20-24-57-38-13-11-34-27-33(38)29-56-23-3-2-22-55-28-31-6-4-7-32(26-31)36-14-15-45-44(47-34)48-36;1-30-7-11-39(41(52)46-30)51-42(53)36-10-9-35(27-37(36)43(51)54)57-23-19-49-15-17-50(18-16-49)20-24-58-40-12-8-34-26-33(40)29-56-22-3-2-21-55-28-31-5-4-6-32(25-31)38-13-14-45-44(47-34)48-38/h2-9,11,13-15,30-31,41H,1,10,12,16-29,32-33H2,(H,50,56)(H,49,51,52);2-9,11,13-15,28-29,39H,1,10,12,16-27,30-31H2,(H,48,54)(H,47,49,50);2-9,11,13-15,26-27,37H,1,10,12,16-25,28-29H2,(H,46,52)(H,45,47,48);2-6,8-10,12-14,25-27,39H,1,7,11,15-24,28-29H2,(H,46,52)(H,45,47,48)/b4*3-2+
InChIKeyBXVDFBFXXOOZJL-YHACPVHJSA-N
MW3275.77 g/mol
LogP19.87
Rot. Bonds45

About 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione

4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 157495835) has the molecular formula C182H200N28O31 and a molecular weight of 3275.77 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID157495835
Molecular FormulaC182H200N28O31
Molecular Weight3275.77 g/mol
Exact Mass3273.49
IUPAC Name4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCOCCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1
InChIInChI=1S/C48H55N7O9.C46H51N7O8.2C44H47N7O7/c1-34-10-12-41(45(56)50-34)55-46(57)39-8-5-9-43(44(39)47(55)58)64-29-28-60-27-26-59-24-20-53-16-18-54(19-17-53)21-25-63-42-13-11-38-31-37(42)33-62-23-3-2-22-61-32-35-6-4-7-36(30-35)40-14-15-49-48(51-38)52-40;1-32-10-12-39(43(54)48-32)53-44(55)37-8-5-9-41(42(37)45(53)56)61-27-26-57-24-20-51-16-18-52(19-17-51)21-25-60-40-13-11-36-29-35(40)31-59-23-3-2-22-58-30-33-6-4-7-34(28-33)38-14-15-47-46(49-36)50-38;1-30-10-12-37(41(52)46-30)51-42(53)35-8-5-9-39(40(35)43(51)54)58-25-21-50-18-16-49(17-19-50)20-24-57-38-13-11-34-27-33(38)29-56-23-3-2-22-55-28-31-6-4-7-32(26-31)36-14-15-45-44(47-34)48-36;1-30-7-11-39(41(52)46-30)51-42(53)36-10-9-35(27-37(36)43(51)54)57-23-19-49-15-17-50(18-16-49)20-24-58-40-12-8-34-26-33(40)29-56-22-3-2-21-55-28-31-5-4-6-32(25-31)38-13-14-45-44(47-34)48-38/h2-9,11,13-15,30-31,41H,1,10,12,16-29,32-33H2,(H,50,56)(H,49,51,52);2-9,11,13-15,28-29,39H,1,10,12,16-27,30-31H2,(H,48,54)(H,47,49,50);2-9,11,13-15,26-27,37H,1,10,12,16-25,28-29H2,(H,46,52)(H,45,47,48);2-6,8-10,12-14,25-27,39H,1,7,11,15-24,28-29H2,(H,46,52)(H,45,47,48)/b4*3-2+
InChIKeyBXVDFBFXXOOZJL-YHACPVHJSA-N
XLogP19.87
TPSA618.45 Ų
H-Bond Donors8
H-Bond Acceptors51
Rotatable Bonds45
Heavy Atoms241
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003275.77
LogP ≤ 519.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione (CID 157495835) is 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)cc3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1.C=C1CCC(N2C(=O)c3cccc(OCCOCCOCCN4CCN(CCOc5ccc6cc5COC/C=C/COCc5cccc(c5)-c5ccnc(n5)N6)CC4)c3C2=O)C(=O)N1.
What is the InChIKey of 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is BXVDFBFXXOOZJL-YHACPVHJSA-N. The full InChI is InChI=1S/C48H55N7O9.C46H51N7O8.2C44H47N7O7/c1-34-10-12-41(45(56)50-34)55-46(57)39-8-5-9-43(44(39)47(55)58)64-29-28-60-27-26-59-24-20-53-16-18-54(19-17-53)21-25-63-42-13-11-38-31-37(42)33-62-23-3-2-22-61-32-35-6-4-7-36(30-35)40-14-15-49-48(51-38)52-40;1-32-10-12-39(43(54)48-32)53-44(55)37-8-5-9-41(42(37)45(53)56)61-27-26-57-24-20-51-16-18-52(19-17-51)21-25-60-40-13-11-36-29-35(40)31-59-23-3-2-22-58-30-33-6-4-7-34(28-33)38-14-15-47-46(49-36)50-38;1-30-10-12-37(41(52)46-30)51-42(53)35-8-5-9-39(40(35)43(51)54)58-25-21-50-18-16-49(17-19-50)20-24-57-38-13-11-34-27-33(38)29-56-23-3-2-22-55-28-31-6-4-7-32(26-31)36-14-15-45-44(47-34)48-36;1-30-7-11-39(41(52)46-30)51-42(53)36-10-9-35(27-37(36)43(51)54)57-23-19-49-15-17-50(18-16-49)20-24-58-40-12-8-34-26-33(40)29-56-22-3-2-21-55-28-31-5-4-6-32(25-31)38-13-14-45-44(47-34)48-38/h2-9,11,13-15,30-31,41H,1,10,12,16-29,32-33H2,(H,50,56)(H,49,51,52);2-9,11,13-15,28-29,39H,1,10,12,16-27,30-31H2,(H,48,54)(H,47,49,50);2-9,11,13-15,26-27,37H,1,10,12,16-25,28-29H2,(H,46,52)(H,45,47,48);2-6,8-10,12-14,25-27,39H,1,7,11,15-24,28-29H2,(H,46,52)(H,45,47,48)/b4*3-2+.
What are the key properties of 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione?
4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 3275.77 g/mol, XLogP of 19.87, 45 rotatable bonds, 8 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;4-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione;5-[2-[4-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]piperazin-1-yl]ethoxy]-2-(6-methylidene-2-oxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 157495835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).