C132H176ClN29O17 — CID 159192735
1-[6-(6-amino-3H-inden-1-yl)pyrazin-2-yl]piperidin-4-amine;N-[3-[6-(4-aminopiperidin-1-yl)pyrazin-2-yl]-1H-inden-5-yl]propanamide;tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate;tert-butyl 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]-5-nitroindole-1-carboxylate;tert-butyl 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]-5-(propanoylamino)indole-1-carboxylate;N,N-diethylethanamine;propanoyl chloride (PubChem CID 159192735) has the molecular formula C132H176ClN29O17 and a molecular weight of 2476.50 g/mol. Its IUPAC name is 1-[6-(6-amino-3H-inden-1-yl)pyrazin-2-yl]piperidin-4-amine;N-[3-[6-(4-aminopiperidin-1-yl)pyrazin-2-yl]-1H-inden-5-yl]propanamide;tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate;tert-butyl 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]-5-nitroindole-1-carboxylate;tert-butyl 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]-5-(propanoylamino)indole-1-carboxylate;N,N-diethylethanamine;propanoyl chloride.
| Compound Name | 1-[6-(6-amino-3H-inden-1-yl)pyrazin-2-yl]piperidin-4-amine;N-[3-[6-(4-aminopiperidin-1-yl)pyrazin-2-yl]-1H-inden-5-yl]propanamide;tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate;tert-butyl 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]-5-nitroindole-1-carboxylate;tert-butyl 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]-5-(propanoylamino)indole-1-carboxylate;N,N-diethylethanamine;propanoyl chloride |
|---|---|
| PubChem CID | 159192735 |
| Molecular Formula | C132H176ClN29O17 |
| Molecular Weight | 2476.50 g/mol |
| Exact Mass | 2474.35 |
| IUPAC Name | 1-[6-(6-amino-3H-inden-1-yl)pyrazin-2-yl]piperidin-4-amine;N-[3-[6-(4-aminopiperidin-1-yl)pyrazin-2-yl]-1H-inden-5-yl]propanamide;tert-butyl 5-amino-3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]indole-1-carboxylate;tert-butyl 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]-5-nitroindole-1-carboxylate;tert-butyl 3-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazin-2-yl]-5-(propanoylamino)indole-1-carboxylate;N,N-diethylethanamine;propanoyl chloride |
| SMILES | CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3cn(C(=O)OC(C)(C)C)c4ccc(N)cc34)n2)CC1.CC(C)(C)OC(=O)NC1CCN(c2cncc(-c3cn(C(=O)OC(C)(C)C)c4ccc([N+](=O)[O-])cc34)n2)CC1.CCC(=O)Cl.CCC(=O)Nc1ccc2c(c1)C(c1cncc(N3CCC(N)CC3)n1)=CC2.CCC(=O)Nc1ccc2c(c1)c(-c1cncc(N3CCC(NC(=O)OC(C)(C)C)CC3)n1)cn2C(=O)OC(C)(C)C.CCN(CC)CC.Nc1ccc2c(c1)C(c1cncc(N3CCC(N)CC3)n1)=CC2 |
| InChI | InChI=1S/C30H40N6O5.C27H34N6O6.C27H36N6O4.C21H25N5O.C18H21N5.C6H15N.C3H5ClO/c1-8-26(37)32-20-9-10-24-21(15-20)22(18-36(24)28(39)41-30(5,6)7)23-16-31-17-25(34-23)35-13-11-19(12-14-35)33-27(38)40-29(2,3)4;1-26(2,3)38-24(34)29-17-9-11-31(12-10-17)23-15-28-14-21(30-23)20-16-32(25(35)39-27(4,5)6)22-8-7-18(33(36)37)13-19(20)22;1-26(2,3)36-24(34)30-18-9-11-32(12-10-18)23-15-29-14-21(31-23)20-16-33(25(35)37-27(4,5)6)22-8-7-17(28)13-19(20)22;1-2-21(27)24-16-5-3-14-4-6-17(18(14)11-16)19-12-23-13-20(25-19)26-9-7-15(22)8-10-26;19-13-5-7-23(8-6-13)18-11-21-10-17(22-18)15-4-2-12-1-3-14(20)9-16(12)15;1-4-7(5-2)6-3;1-2-3(4)5/h9-10,15-19H,8,11-14H2,1-7H3,(H,32,37)(H,33,38);7-8,13-17H,9-12H2,1-6H3,(H,29,34);7-8,13-16,18H,9-12,28H2,1-6H3,(H,30,34);3,5-6,11-13,15H,2,4,7-10,22H2,1H3,(H,24,27);1,3-4,9-11,13H,2,5-8,19-20H2;4-6H2,1-3H3;2H2,1H3 |
| InChIKey | KOHGNKWRWPBYSP-UHFFFAOYSA-N |
| XLogP | 23.19 |
| TPSA | 579.51 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 179 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2476.50 |
| LogP ≤ 5 | 23.19 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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