3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine

C173H203BrI3N31O35 — CID 161269052

IUPAC3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESC.C1COCCN1.C=CCBr.C=CCOc1ccc(I)cc1C(=O)O.C=CCOc1ccc(I)cc1C(=O)OC.C=CCOc1ccc(N2CCOCC2)cc1C(=O)N(C(=O)OC(C)(C)C)c1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(N2CCOCC2)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(N2CCOCC2)cc1C(=O)O.C=CCn1cnnc1-c1cccc(N)n1.CC(C)(C)OC(=O)N1C(=O)c2cc(N3CCOCC3)ccc2OC/C=C/Cn2cnnc2-c2cccc1n2.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1cc(I)ccc1O.O=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C29H34N6O5.C27H30N6O5.C24H26N6O3.C22H22N6O3.C14H17NO4.C11H11IO3.C10H9IO3.C10H11N5.C10H18O5.C8H7IO3.C4H9NO.C3H5Br.CH4/c1-6-13-34-20-30-32-26(34)23-9-8-10-25(31-23)35(28(37)40-29(3,4)5)27(36)22-19-21(33-14-17-38-18-15-33)11-12-24(22)39-16-7-2;1-27(2,3)38-26(35)33-23-8-6-7-21(29-23)24-30-28-18-32(24)11-4-5-14-37-22-10-9-19(17-20(22)25(33)34)31-12-15-36-16-13-31;1-3-10-30-17-25-28-23(30)20-6-5-7-22(26-20)27-24(31)19-16-18(29-11-14-32-15-12-29)8-9-21(19)33-13-4-2;29-22-17-14-16(27-9-12-30-13-10-27)6-7-19(17)31-11-2-1-8-28-15-23-26-21(28)18-4-3-5-20(24-18)25-22;1-2-7-19-13-4-3-11(10-12(13)14(16)17)15-5-8-18-9-6-15;1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2;1-2-5-14-9-4-3-7(11)6-8(9)10(12)13;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-8(11)6-4-5(9)2-3-7(6)10;1-3-6-4-2-5-1;1-2-3-4;/h6-12,19-20H,1-2,13-18H2,3-5H3;4-10,17-18H,11-16H2,1-3H3;3-9,16-17H,1-2,10-15H2,(H,26,27,31);1-7,14-15H,8-13H2,(H,24,25,29);2-4,10H,1,5-9H2,(H,16,17);3-5,7H,1,6H2,2H3;2-4,6H,1,5H2,(H,12,13);2-5,7H,1,6H2,(H2,11,13);1-6H3;2-4,10H,1H3;5H,1-4H2;2H,1,3H2;1H4/b;5-4+;;2-1+;;;;;;;;;
InChIKeyVDOKOKHPMNRHBZ-QXJNSFODSA-N
MW3737.32 g/mol
LogP28.33
Rot. Bonds38

About 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine

3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 161269052) has the molecular formula C173H203BrI3N31O35 and a molecular weight of 3737.32 g/mol. Its IUPAC name is 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
PubChem CID161269052
Molecular FormulaC173H203BrI3N31O35
Molecular Weight3737.32 g/mol
Exact Mass3734.14
IUPAC Name3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESC.C1COCCN1.C=CCBr.C=CCOc1ccc(I)cc1C(=O)O.C=CCOc1ccc(I)cc1C(=O)OC.C=CCOc1ccc(N2CCOCC2)cc1C(=O)N(C(=O)OC(C)(C)C)c1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(N2CCOCC2)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(N2CCOCC2)cc1C(=O)O.C=CCn1cnnc1-c1cccc(N)n1.CC(C)(C)OC(=O)N1C(=O)c2cc(N3CCOCC3)ccc2OC/C=C/Cn2cnnc2-c2cccc1n2.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1cc(I)ccc1O.O=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2ccc(N3CCOCC3)cc21
InChIInChI=1S/C29H34N6O5.C27H30N6O5.C24H26N6O3.C22H22N6O3.C14H17NO4.C11H11IO3.C10H9IO3.C10H11N5.C10H18O5.C8H7IO3.C4H9NO.C3H5Br.CH4/c1-6-13-34-20-30-32-26(34)23-9-8-10-25(31-23)35(28(37)40-29(3,4)5)27(36)22-19-21(33-14-17-38-18-15-33)11-12-24(22)39-16-7-2;1-27(2,3)38-26(35)33-23-8-6-7-21(29-23)24-30-28-18-32(24)11-4-5-14-37-22-10-9-19(17-20(22)25(33)34)31-12-15-36-16-13-31;1-3-10-30-17-25-28-23(30)20-6-5-7-22(26-20)27-24(31)19-16-18(29-11-14-32-15-12-29)8-9-21(19)33-13-4-2;29-22-17-14-16(27-9-12-30-13-10-27)6-7-19(17)31-11-2-1-8-28-15-23-26-21(28)18-4-3-5-20(24-18)25-22;1-2-7-19-13-4-3-11(10-12(13)14(16)17)15-5-8-18-9-6-15;1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2;1-2-5-14-9-4-3-7(11)6-8(9)10(12)13;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-8(11)6-4-5(9)2-3-7(6)10;1-3-6-4-2-5-1;1-2-3-4;/h6-12,19-20H,1-2,13-18H2,3-5H3;4-10,17-18H,11-16H2,1-3H3;3-9,16-17H,1-2,10-15H2,(H,26,27,31);1-7,14-15H,8-13H2,(H,24,25,29);2-4,10H,1,5-9H2,(H,16,17);3-5,7H,1,6H2,2H3;2-4,6H,1,5H2,(H,12,13);2-5,7H,1,6H2,(H2,11,13);1-6H3;2-4,10H,1H3;5H,1-4H2;2H,1,3H2;1H4/b;5-4+;;2-1+;;;;;;;;;
InChIKeyVDOKOKHPMNRHBZ-QXJNSFODSA-N
XLogP28.33
TPSA752.92 Ų
H-Bond Donors7
H-Bond Acceptors60
Rotatable Bonds38
Heavy Atoms243
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003737.32
LogP ≤ 528.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?
The IUPAC name of 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 161269052) is 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine.
What is the SMILES notation for 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?
The canonical SMILES for 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine is C.C1COCCN1.C=CCBr.C=CCOc1ccc(I)cc1C(=O)O.C=CCOc1ccc(I)cc1C(=O)OC.C=CCOc1ccc(N2CCOCC2)cc1C(=O)N(C(=O)OC(C)(C)C)c1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(N2CCOCC2)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(N2CCOCC2)cc1C(=O)O.C=CCn1cnnc1-c1cccc(N)n1.CC(C)(C)OC(=O)N1C(=O)c2cc(N3CCOCC3)ccc2OC/C=C/Cn2cnnc2-c2cccc1n2.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.COC(=O)c1cc(I)ccc1O.O=C1Nc2cccc(n2)-c2nncn2C/C=C/COc2ccc(N3CCOCC3)cc21.
What is the InChIKey of 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?
The InChIKey is VDOKOKHPMNRHBZ-QXJNSFODSA-N. The full InChI is InChI=1S/C29H34N6O5.C27H30N6O5.C24H26N6O3.C22H22N6O3.C14H17NO4.C11H11IO3.C10H9IO3.C10H11N5.C10H18O5.C8H7IO3.C4H9NO.C3H5Br.CH4/c1-6-13-34-20-30-32-26(34)23-9-8-10-25(31-23)35(28(37)40-29(3,4)5)27(36)22-19-21(33-14-17-38-18-15-33)11-12-24(22)39-16-7-2;1-27(2,3)38-26(35)33-23-8-6-7-21(29-23)24-30-28-18-32(24)11-4-5-14-37-22-10-9-19(17-20(22)25(33)34)31-12-15-36-16-13-31;1-3-10-30-17-25-28-23(30)20-6-5-7-22(26-20)27-24(31)19-16-18(29-11-14-32-15-12-29)8-9-21(19)33-13-4-2;29-22-17-14-16(27-9-12-30-13-10-27)6-7-19(17)31-11-2-1-8-28-15-23-26-21(28)18-4-3-5-20(24-18)25-22;1-2-7-19-13-4-3-11(10-12(13)14(16)17)15-5-8-18-9-6-15;1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2;1-2-5-14-9-4-3-7(11)6-8(9)10(12)13;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-12-8(11)6-4-5(9)2-3-7(6)10;1-3-6-4-2-5-1;1-2-3-4;/h6-12,19-20H,1-2,13-18H2,3-5H3;4-10,17-18H,11-16H2,1-3H3;3-9,16-17H,1-2,10-15H2,(H,26,27,31);1-7,14-15H,8-13H2,(H,24,25,29);2-4,10H,1,5-9H2,(H,16,17);3-5,7H,1,6H2,2H3;2-4,6H,1,5H2,(H,12,13);2-5,7H,1,6H2,(H2,11,13);1-6H3;2-4,10H,1H3;5H,1-4H2;2H,1,3H2;1H4/b;5-4+;;2-1+;;;;;;;;;.
What are the key properties of 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?
3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 3737.32 g/mol, XLogP of 28.33, 38 rotatable bonds, 7 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl (8E)-15-morpholin-4-yl-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaene-19-carboxylate;tert-butyl N-(5-morpholin-4-yl-2-prop-2-enoxybenzoyl)-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-iodo-2-prop-2-enoxybenzoic acid;methane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;morpholine;(8E)-15-morpholin-4-yl-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,8,12(17),13,15,20,22-nonaen-18-one;5-morpholin-4-yl-2-prop-2-enoxybenzoic acid;5-morpholin-4-yl-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 161269052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).