1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C194H240B3BrCl2IN17O30 — CID 163943449

IUPAC1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC/C(=C(\C1=C(Cl)c2cccnc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=C(Cl)c2cccnc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=Cc2cccnc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1cccc(OC)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)C1=Cc2ccccc2C1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1.CCC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.COc1cccc(Br)c1
InChIInChI=1S/C36H48BN3O6.2C36H41ClN4O5.C36H42N4O5.C25H36B2O4.C18H25IN2O4.C7H7BrO/c1-10-29(37-45-35(5,6)36(7,8)46-37)32(28-22-25-14-11-12-15-26(25)23-28)27-17-18-31(39-24-27)43-21-20-40(19-13-16-30(41)38-9)33(42)44-34(2,3)4;2*1-7-27(24-11-8-12-26(21-24)44-6)33(29-22-30-28(34(29)37)13-9-17-39-30)25-15-16-32(40-23-25)45-20-19-41(18-10-14-31(42)38-5)35(43)46-36(2,3)4;1-7-30(25-11-8-13-29(22-25)43-6)34(28-21-26-12-9-17-38-31(26)23-28)27-15-16-33(39-24-27)44-20-19-40(18-10-14-32(41)37-5)35(42)45-36(2,3)4;1-10-20(26-28-22(2,3)23(4,5)29-26)21(27-30-24(6,7)25(8,9)31-27)19-15-17-13-11-12-14-18(17)16-19;1-5-15(22)7-6-10-21(17(23)25-18(2,3)4)11-12-24-16-9-8-14(19)13-20-16;1-9-7-4-2-3-6(8)5-7/h11-18,22,24H,10,19-21,23H2,1-9H3,(H,38,41);2*8-17,21,23H,7,18-20,22H2,1-6H3,(H,38,42);8-17,21-22,24H,7,18-20,23H2,1-6H3,(H,37,41);11-15H,10,16H2,1-9H3;6-9,13H,5,10-12H2,1-4H3;2-5H,1H3/b16-13+,32-29+;2*14-10+,33-27+;14-10+,34-30+;21-20-;7-6+;
InChIKeyRTAVNMXTXOBYEC-CSQIKBMCSA-N
MW3600.29 g/mol
LogP38.55
Rot. Bonds60

About 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 163943449) has the molecular formula C194H240B3BrCl2IN17O30 and a molecular weight of 3600.29 g/mol. Its IUPAC name is 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID163943449
Molecular FormulaC194H240B3BrCl2IN17O30
Molecular Weight3600.29 g/mol
Exact Mass3596.57
IUPAC Name1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC/C(=C(\C1=C(Cl)c2cccnc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=C(Cl)c2cccnc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=Cc2cccnc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1cccc(OC)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)C1=Cc2ccccc2C1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1.CCC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.COc1cccc(Br)c1
InChIInChI=1S/C36H48BN3O6.2C36H41ClN4O5.C36H42N4O5.C25H36B2O4.C18H25IN2O4.C7H7BrO/c1-10-29(37-45-35(5,6)36(7,8)46-37)32(28-22-25-14-11-12-15-26(25)23-28)27-17-18-31(39-24-27)43-21-20-40(19-13-16-30(41)38-9)33(42)44-34(2,3)4;2*1-7-27(24-11-8-12-26(21-24)44-6)33(29-22-30-28(34(29)37)13-9-17-39-30)25-15-16-32(40-23-25)45-20-19-41(18-10-14-31(42)38-5)35(43)46-36(2,3)4;1-7-30(25-11-8-13-29(22-25)43-6)34(28-21-26-12-9-17-38-31(26)23-28)27-15-16-33(39-24-27)44-20-19-40(18-10-14-32(41)37-5)35(42)45-36(2,3)4;1-10-20(26-28-22(2,3)23(4,5)29-26)21(27-30-24(6,7)25(8,9)31-27)19-15-17-13-11-12-14-18(17)16-19;1-5-15(22)7-6-10-21(17(23)25-18(2,3)4)11-12-24-16-9-8-14(19)13-20-16;1-9-7-4-2-3-6(8)5-7/h11-18,22,24H,10,19-21,23H2,1-9H3,(H,38,41);2*8-17,21,23H,7,18-20,22H2,1-6H3,(H,38,42);8-17,21-22,24H,7,18-20,23H2,1-6H3,(H,37,41);11-15H,10,16H2,1-9H3;6-9,13H,5,10-12H2,1-4H3;2-5H,1H3/b16-13+,32-29+;2*14-10+,33-27+;14-10+,34-30+;21-20-;7-6+;
InChIKeyRTAVNMXTXOBYEC-CSQIKBMCSA-N
XLogP38.55
TPSA522.74 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds60
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003600.29
LogP ≤ 538.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-phenylbut-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;iodobenzene
CID 163640616
1-bromo-3-methoxybenzene;tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(Z)-1-(1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide
CID 163648778
tert-butyl N-[2-[[5-[(E)-1-(3-bromo-1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-indol-2-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-2-(3-methoxyphenyl)-1-(3-methyl-1H-indol-2-yl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;2,4,6-trimethyl-1,3,5,2,4,6-trioxatriborinane;hydrochloride
CID 163811356
CID 163905913
CID 163905913
tert-butyl N-[2-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(Z)-2-(2-cyanophenyl)-1-(1H-inden-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[(E)-4-(dimethylamino)-4-oxobut-2-enyl]-N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]carbamate;(E)-7-[[5-[(E)-1-(3-chloro-1H-inden-2-yl)-2-(2-cyanophenyl)but-1-enyl]-2-pyridinyl]oxy]-N,N-dimethylhept-2-enamide;1-iodo-2-isocyanobenzene
CID 163932492

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 163943449) is 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC/C(=C(\C1=C(Cl)c2cccnc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=C(Cl)c2cccnc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1cccc(OC)c1.CC/C(=C(\C1=Cc2cccnc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1)c1cccc(OC)c1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(/B1OC(C)(C)C(C)(C)O1)C1=Cc2ccccc2C1.CC/C(B1OC(C)(C)C(C)(C)O1)=C(\C1=Cc2ccccc2C1)c1ccc(OCCN(C/C=C/C(=O)NC)C(=O)OC(C)(C)C)nc1.CCC(=O)/C=C/CN(CCOc1ccc(I)cn1)C(=O)OC(C)(C)C.COc1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RTAVNMXTXOBYEC-CSQIKBMCSA-N. The full InChI is InChI=1S/C36H48BN3O6.2C36H41ClN4O5.C36H42N4O5.C25H36B2O4.C18H25IN2O4.C7H7BrO/c1-10-29(37-45-35(5,6)36(7,8)46-37)32(28-22-25-14-11-12-15-26(25)23-28)27-17-18-31(39-24-27)43-21-20-40(19-13-16-30(41)38-9)33(42)44-34(2,3)4;2*1-7-27(24-11-8-12-26(21-24)44-6)33(29-22-30-28(34(29)37)13-9-17-39-30)25-15-16-32(40-23-25)45-20-19-41(18-10-14-31(42)38-5)35(43)46-36(2,3)4;1-7-30(25-11-8-13-29(22-25)43-6)34(28-21-26-12-9-17-38-31(26)23-28)27-15-16-33(39-24-27)44-20-19-40(18-10-14-32(41)37-5)35(42)45-36(2,3)4;1-10-20(26-28-22(2,3)23(4,5)29-26)21(27-30-24(6,7)25(8,9)31-27)19-15-17-13-11-12-14-18(17)16-19;1-5-15(22)7-6-10-21(17(23)25-18(2,3)4)11-12-24-16-9-8-14(19)13-20-16;1-9-7-4-2-3-6(8)5-7/h11-18,22,24H,10,19-21,23H2,1-9H3,(H,38,41);2*8-17,21,23H,7,18-20,22H2,1-6H3,(H,38,42);8-17,21-22,24H,7,18-20,23H2,1-6H3,(H,37,41);11-15H,10,16H2,1-9H3;6-9,13H,5,10-12H2,1-4H3;2-5H,1H3/b16-13+,32-29+;2*14-10+,33-27+;14-10+,34-30+;21-20-;7-6+;.
What are the key properties of 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 3600.29 g/mol, XLogP of 38.55, 60 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-methoxybenzene;bis(tert-butyl N-[2-[[5-[(E)-1-(5-chloro-7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate);tert-butyl N-[2-[[5-[(Z)-1-(7H-cyclopenta[b]pyridin-6-yl)-2-(3-methoxyphenyl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[[5-[(E)-1-(1H-inden-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-enyl]-2-pyridinyl]oxy]ethyl]-N-[(E)-4-(methylamino)-4-oxobut-2-enyl]carbamate;tert-butyl N-[2-[(5-iodo-2-pyridinyl)oxy]ethyl]-N-[(E)-4-oxohex-2-enyl]carbamate;2-[(Z)-1-(1H-inden-2-yl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 163943449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).