3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine

C195H205BrCl3I2N44O26P — CID 160769628

IUPAC3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESC=CCBr.C=CCOc1ccc(-n2cnc(C3CC3)c2)cc1C(=O)N(C(=O)OC(C)(C)C)c1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(-n2cnc(C3CC3)c2)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(-n2cnc(C3CC3)c2)cc1C(=O)O.C=CCOc1ccc(I)cc1C(=O)OC.C=CCn1cnnc1-c1cccc(N)n1.CC.CC(C)(C)OC(=O)N1C(=O)c2cc(-n3cnc(C4CC4)c3)ccc2OCC=CCn2cnnc2-c2cccc1n2.CC(C)(C)OC(=O)N1C(=O)c2cc(-n3cnc(C4CC4)c3)ccc2OCCCCn2cnnc2-c2cccc1n2.COC(=O)c1cc(I)ccc1O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-n3cnc(C4CC4)c3)cc21.O=P(Cl)(Cl)Cl.c1ncc(C2CC2)[nH]1
InChIInChI=1S/C31H33N7O4.C29H31N7O4.C29H29N7O4.C26H25N7O2.C24H23N7O2.C16H16N2O3.C11H11IO3.C10H11N5.C8H7IO3.C6H8N2.C3H5Br.C2H6.Cl3OP/c1-6-15-36-20-33-35-28(36)24-9-8-10-27(34-24)38(30(40)42-31(3,4)5)29(39)23-17-22(13-14-26(23)41-16-7-2)37-18-25(32-19-37)21-11-12-21;2*1-29(2,3)40-28(38)36-25-8-6-7-22(32-25)26-33-31-18-34(26)13-4-5-14-39-24-12-11-20(15-21(24)27(36)37)35-16-23(30-17-35)19-9-10-19;1-3-12-32-17-28-31-25(32)21-6-5-7-24(29-21)30-26(34)20-14-19(10-11-23(20)35-13-4-2)33-15-22(27-16-33)18-8-9-18;32-24-18-12-17(31-13-20(25-14-31)16-6-7-16)8-9-21(18)33-11-2-1-10-30-15-26-29-23(30)19-4-3-5-22(27-19)28-24;1-2-7-21-15-6-5-12(8-13(15)16(19)20)18-9-14(17-10-18)11-3-4-11;1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-12-8(11)6-4-5(9)2-3-7(6)10;1-2-5(1)6-3-7-4-8-6;1-2-3-4;1-2;1-5(2,3)4/h6-10,13-14,17-21H,1-2,11-12,15-16H2,3-5H3;6-8,11-12,15-19H,4-5,9-10,13-14H2,1-3H3;4-8,11-12,15-19H,9-10,13-14H2,1-3H3;3-7,10-11,14-18H,1-2,8-9,12-13H2,(H,29,30,34);3-5,8-9,12-16H,1-2,6-7,10-11H2,(H,27,28,32);2,5-6,8-11H,1,3-4,7H2,(H,19,20);3-5,7H,1,6H2,2H3;2-5,7H,1,6H2,(H2,11,13);2-4,10H,1H3;3-5H,1-2H2,(H,7,8);2H,1,3H2;1-2H3;
InChIKeyRZDICIZEEUDUCY-UHFFFAOYSA-N
MW4052.11 g/mol
LogP39.30
Rot. Bonds42

About 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine

3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine (PubChem CID 160769628) has the molecular formula C195H205BrCl3I2N44O26P and a molecular weight of 4052.11 g/mol. Its IUPAC name is 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
PubChem CID160769628
Molecular FormulaC195H205BrCl3I2N44O26P
Molecular Weight4052.11 g/mol
Exact Mass4047.21
IUPAC Name3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine
SMILESC=CCBr.C=CCOc1ccc(-n2cnc(C3CC3)c2)cc1C(=O)N(C(=O)OC(C)(C)C)c1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(-n2cnc(C3CC3)c2)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(-n2cnc(C3CC3)c2)cc1C(=O)O.C=CCOc1ccc(I)cc1C(=O)OC.C=CCn1cnnc1-c1cccc(N)n1.CC.CC(C)(C)OC(=O)N1C(=O)c2cc(-n3cnc(C4CC4)c3)ccc2OCC=CCn2cnnc2-c2cccc1n2.CC(C)(C)OC(=O)N1C(=O)c2cc(-n3cnc(C4CC4)c3)ccc2OCCCCn2cnnc2-c2cccc1n2.COC(=O)c1cc(I)ccc1O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-n3cnc(C4CC4)c3)cc21.O=P(Cl)(Cl)Cl.c1ncc(C2CC2)[nH]1
InChIInChI=1S/C31H33N7O4.C29H31N7O4.C29H29N7O4.C26H25N7O2.C24H23N7O2.C16H16N2O3.C11H11IO3.C10H11N5.C8H7IO3.C6H8N2.C3H5Br.C2H6.Cl3OP/c1-6-15-36-20-33-35-28(36)24-9-8-10-27(34-24)38(30(40)42-31(3,4)5)29(39)23-17-22(13-14-26(23)41-16-7-2)37-18-25(32-19-37)21-11-12-21;2*1-29(2,3)40-28(38)36-25-8-6-7-22(32-25)26-33-31-18-34(26)13-4-5-14-39-24-12-11-20(15-21(24)27(36)37)35-16-23(30-17-35)19-9-10-19;1-3-12-32-17-28-31-25(32)21-6-5-7-24(29-21)30-26(34)20-14-19(10-11-23(20)35-13-4-2)33-15-22(27-16-33)18-8-9-18;32-24-18-12-17(31-13-20(25-14-31)16-6-7-16)8-9-21(18)33-11-2-1-10-30-15-26-29-23(30)19-4-3-5-22(27-19)28-24;1-2-7-21-15-6-5-12(8-13(15)16(19)20)18-9-14(17-10-18)11-3-4-11;1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-12-8(11)6-4-5(9)2-3-7(6)10;1-2-5(1)6-3-7-4-8-6;1-2-3-4;1-2;1-5(2,3)4/h6-10,13-14,17-21H,1-2,11-12,15-16H2,3-5H3;6-8,11-12,15-19H,4-5,9-10,13-14H2,1-3H3;4-8,11-12,15-19H,9-10,13-14H2,1-3H3;3-7,10-11,14-18H,1-2,8-9,12-13H2,(H,29,30,34);3-5,8-9,12-16H,1-2,6-7,10-11H2,(H,27,28,32);2,5-6,8-11H,1,3-4,7H2,(H,19,20);3-5,7H,1,6H2,2H3;2-5,7H,1,6H2,(H2,11,13);2-4,10H,1H3;3-5H,1-2H2,(H,7,8);2H,1,3H2;1-2H3;
InChIKeyRZDICIZEEUDUCY-UHFFFAOYSA-N
XLogP39.30
TPSA813.06 Ų
H-Bond Donors6
H-Bond Acceptors63
Rotatable Bonds42
Heavy Atoms272
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004052.11
LogP ≤ 539.30
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1063

Computed Properties (RDKit)

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

Analyze 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?
The IUPAC name of 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine (CID 160769628) is 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;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 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?
The canonical SMILES for 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine is C=CCBr.C=CCOc1ccc(-n2cnc(C3CC3)c2)cc1C(=O)N(C(=O)OC(C)(C)C)c1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(-n2cnc(C3CC3)c2)cc1C(=O)Nc1cccc(-c2nncn2CC=C)n1.C=CCOc1ccc(-n2cnc(C3CC3)c2)cc1C(=O)O.C=CCOc1ccc(I)cc1C(=O)OC.C=CCn1cnnc1-c1cccc(N)n1.CC.CC(C)(C)OC(=O)N1C(=O)c2cc(-n3cnc(C4CC4)c3)ccc2OCC=CCn2cnnc2-c2cccc1n2.CC(C)(C)OC(=O)N1C(=O)c2cc(-n3cnc(C4CC4)c3)ccc2OCCCCn2cnnc2-c2cccc1n2.COC(=O)c1cc(I)ccc1O.O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-n3cnc(C4CC4)c3)cc21.O=P(Cl)(Cl)Cl.c1ncc(C2CC2)[nH]1.
What is the InChIKey of 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?
The InChIKey is RZDICIZEEUDUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N7O4.C29H31N7O4.C29H29N7O4.C26H25N7O2.C24H23N7O2.C16H16N2O3.C11H11IO3.C10H11N5.C8H7IO3.C6H8N2.C3H5Br.C2H6.Cl3OP/c1-6-15-36-20-33-35-28(36)24-9-8-10-27(34-24)38(30(40)42-31(3,4)5)29(39)23-17-22(13-14-26(23)41-16-7-2)37-18-25(32-19-37)21-11-12-21;2*1-29(2,3)40-28(38)36-25-8-6-7-22(32-25)26-33-31-18-34(26)13-4-5-14-39-24-12-11-20(15-21(24)27(36)37)35-16-23(30-17-35)19-9-10-19;1-3-12-32-17-28-31-25(32)21-6-5-7-24(29-21)30-26(34)20-14-19(10-11-23(20)35-13-4-2)33-15-22(27-16-33)18-8-9-18;32-24-18-12-17(31-13-20(25-14-31)16-6-7-16)8-9-21(18)33-11-2-1-10-30-15-26-29-23(30)19-4-3-5-22(27-19)28-24;1-2-7-21-15-6-5-12(8-13(15)16(19)20)18-9-14(17-10-18)11-3-4-11;1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2;1-2-6-15-7-12-14-10(15)8-4-3-5-9(11)13-8;1-12-8(11)6-4-5(9)2-3-7(6)10;1-2-5(1)6-3-7-4-8-6;1-2-3-4;1-2;1-5(2,3)4/h6-10,13-14,17-21H,1-2,11-12,15-16H2,3-5H3;6-8,11-12,15-19H,4-5,9-10,13-14H2,1-3H3;4-8,11-12,15-19H,9-10,13-14H2,1-3H3;3-7,10-11,14-18H,1-2,8-9,12-13H2,(H,29,30,34);3-5,8-9,12-16H,1-2,6-7,10-11H2,(H,27,28,32);2,5-6,8-11H,1,3-4,7H2,(H,19,20);3-5,7H,1,6H2,2H3;2-5,7H,1,6H2,(H2,11,13);2-4,10H,1H3;3-5H,1-2H2,(H,7,8);2H,1,3H2;1-2H3;.
What are the key properties of 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine?
3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine has a molecular weight of 4052.11 g/mol, XLogP of 39.30, 42 rotatable bonds, 6 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoprop-1-ene;tert-butyl 15-(4-cyclopropylimidazol-1-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 15-(4-cyclopropylimidazol-1-yl)-18-oxo-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaene-19-carboxylate;tert-butyl N-[5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoyl]-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]carbamate;5-cyclopropyl-1H-imidazole;15-(4-cyclopropylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxybenzoic acid;5-(4-cyclopropylimidazol-1-yl)-2-prop-2-enoxy-N-[6-(4-prop-2-enyl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;ethane;methyl 2-hydroxy-5-iodobenzoate;methyl 5-iodo-2-prop-2-enoxybenzoate;phosphoryl trichloride;6-(4-prop-2-enyl-1,2,4-triazol-3-yl)pyridin-2-amine is sourced from PubChem (CID 160769628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).