C146H175Cl3N19NaO23S3 — CID 159690876
sodium;tert-butyl 3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl 3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl 3-carbazol-9-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl 7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl cyclohex-2-en-1-yl carbonate;9H-carbazole;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride;thionyl dichloride;azide (PubChem CID 159690876) has the molecular formula C146H175Cl3N19NaO23S3 and a molecular weight of 2789.67 g/mol. Its IUPAC name is sodium;tert-butyl 3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl 3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl 3-carbazol-9-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl 7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl cyclohex-2-en-1-yl carbonate;9H-carbazole;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride;thionyl dichloride;azide.
| Compound Name | sodium;tert-butyl 3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl 3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl 3-carbazol-9-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl 7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl cyclohex-2-en-1-yl carbonate;9H-carbazole;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride;thionyl dichloride;azide |
|---|---|
| PubChem CID | 159690876 |
| Molecular Formula | C146H175Cl3N19NaO23S3 |
| Molecular Weight | 2789.67 g/mol |
| Exact Mass | 2786.12 |
| IUPAC Name | sodium;tert-butyl 3-amino-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl 3-azido-5-carbazol-9-yl-4-hydroxypiperidine-1-carboxylate;tert-butyl 3-carbazol-9-yl-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-carbazol-9-yl-4,5-dihydroxypiperidine-1-carboxylate;tert-butyl 7-carbazol-9-yl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate;tert-butyl cyclohex-2-en-1-yl carbonate;9H-carbazole;N,N-diethylethanamine;4-methylbenzenesulfonyl chloride;thionyl dichloride;azide |
| SMILES | CC(C)(C)OC(=O)N1CC(N)C(O)C(n2c3ccccc3c3ccccc32)C1.CC(C)(C)OC(=O)N1CC(N=[N+]=[N-])C(O)C(n2c3ccccc3c3ccccc32)C1.CC(C)(C)OC(=O)N1CC(O)C(O)C(n2c3ccccc3c3ccccc32)C1.CC(C)(C)OC(=O)N1CC2OS(=O)OC2C(n2c3ccccc3c3ccccc32)C1.CC(C)(C)OC(=O)N1CC=CC(n2c3ccccc3c3ccccc32)C1.CC(C)(C)OC(=O)OC1C=CCCC1.CCN(CC)CC.Cc1ccc(S(=O)(=O)Cl)cc1.O=S(Cl)Cl.[N-]=[N+]=[N-].[Na+].c1ccc2c(c1)[nH]c1ccccc12 |
| InChI | InChI=1S/C22H25N5O3.C22H27N3O3.C22H24N2O5S.C22H26N2O4.C22H24N2O2.C12H9N.C11H18O3.C7H7ClO2S.C6H15N.Cl2OS.N3.Na/c1-22(2,3)30-21(29)26-12-16(24-25-23)20(28)19(13-26)27-17-10-6-4-8-14(17)15-9-5-7-11-18(15)27;1-22(2,3)28-21(27)24-12-16(23)20(26)19(13-24)25-17-10-6-4-8-14(17)15-9-5-7-11-18(15)25;1-22(2,3)27-21(25)23-12-18(20-19(13-23)28-30(26)29-20)24-16-10-6-4-8-14(16)15-9-5-7-11-17(15)24;1-22(2,3)28-21(27)23-12-18(20(26)19(25)13-23)24-16-10-6-4-8-14(16)15-9-5-7-11-17(15)24;1-22(2,3)26-21(25)23-14-8-9-16(15-23)24-19-12-6-4-10-17(19)18-11-5-7-13-20(18)24;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-11(2,3)14-10(12)13-9-7-5-4-6-8-9;1-6-2-4-7(5-3-6)11(8,9)10;1-4-7(5-2)6-3;1-4(2)3;1-3-2;/h4-11,16,19-20,28H,12-13H2,1-3H3;4-11,16,19-20,26H,12-13,23H2,1-3H3;4-11,18-20H,12-13H2,1-3H3;4-11,18-20,25-26H,12-13H2,1-3H3;4-13,16H,14-15H2,1-3H3;1-8,13H;5,7,9H,4,6,8H2,1-3H3;2-5H,1H3;4-6H2,1-3H3;;;/q;;;;;;;;;;-1;+1 |
| InChIKey | ZYHODZXKPFWJIB-UHFFFAOYSA-N |
| XLogP | 28.85 |
| TPSA | 528.05 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 195 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2789.67 |
| LogP ≤ 5 | 28.85 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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