N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid
C93H83N21O7 — CID 159213180
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid
SMILESCCOC(=O)c1cc2cc3ccccc3nc2n2ccnc12.CN(C)CCNC(=O)c1cc2cc3ccccc3nc2n2ccnc12.CN1CCCN(C(=O)c2cc3cc4ccccc4nc3n3ccnc23)CC1.C[C@@H]1CN(C(=O)c2cc3cc4ccccc4nc3n3ccnc23)C[C@H](C)N1.O=C(O)c1cc2cc3ccccc3nc2n2ccnc12
InChIInChI=1S/2C21H21N5O.C19H19N5O.C17H13N3O2.C15H9N3O2/c1-13-11-25(12-14(2)23-13)21(27)17-10-16-9-15-5-3-4-6-18(15)24-19(16)26-8-7-22-20(17)26;1-24-8-4-9-25(12-11-24)21(27)17-14-16-13-15-5-2-3-6-18(15)23-19(16)26-10-7-22-20(17)26;1-23(2)9-7-21-19(25)15-12-14-11-13-5-3-4-6-16(13)22-17(14)24-10-8-20-18(15)24;1-2-22-17(21)13-10-12-9-11-5-3-4-6-14(11)19-15(12)20-8-7-18-16(13)20;19-15(20)11-8-10-7-9-3-1-2-4-12(9)17-13(10)18-6-5-16-14(11)18/h3-10,13-14,23H,11-12H2,1-2H3;2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3;3-6,8,10-12H,7,9H2,1-2H3,(H,21,25);3-10H,2H2,1H3;1-8H,(H,19,20)/t13-,14+;;;;
InChIKeyKQTFLPIQZSDIFQ-LSZCJTLMSA-N
MW1606.83 g/mol
LogP13.94
Rot. Bonds9
About N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid
N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid (PubChem CID 159213180) has the molecular formula C93H83N21O7 and a molecular weight of 1606.83 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid.
Molecular Properties
| Compound Name | N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid |
|---|---|
| PubChem CID | 159213180 |
| Molecular Formula | C93H83N21O7 |
| Molecular Weight | 1606.83 g/mol |
| Exact Mass | 1605.68 |
| IUPAC Name | N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid |
| SMILES | CCOC(=O)c1cc2cc3ccccc3nc2n2ccnc12.CN(C)CCNC(=O)c1cc2cc3ccccc3nc2n2ccnc12.CN1CCCN(C(=O)c2cc3cc4ccccc4nc3n3ccnc23)CC1.C[C@@H]1CN(C(=O)c2cc3cc4ccccc4nc3n3ccnc23)C[C@H](C)N1.O=C(O)c1cc2cc3ccccc3nc2n2ccnc12 |
| InChI | InChI=1S/2C21H21N5O.C19H19N5O.C17H13N3O2.C15H9N3O2/c1-13-11-25(12-14(2)23-13)21(27)17-10-16-9-15-5-3-4-6-18(15)24-19(16)26-8-7-22-20(17)26;1-24-8-4-9-25(12-11-24)21(27)17-14-16-13-15-5-2-3-6-18(15)23-19(16)26-10-7-22-20(17)26;1-23(2)9-7-21-19(25)15-12-14-11-13-5-3-4-6-16(13)22-17(14)24-10-8-20-18(15)24;1-2-22-17(21)13-10-12-9-11-5-3-4-6-14(11)19-15(12)20-8-7-18-16(13)20;19-15(20)11-8-10-7-9-3-1-2-4-12(9)17-13(10)18-6-5-16-14(11)18/h3-10,13-14,23H,11-12H2,1-2H3;2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3;3-6,8,10-12H,7,9H2,1-2H3,(H,21,25);3-10H,2H2,1H3;1-8H,(H,19,20)/t13-,14+;;;; |
| InChIKey | KQTFLPIQZSDIFQ-LSZCJTLMSA-N |
| XLogP | 13.94 |
| TPSA | 302.78 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 121 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1606.83 |
| LogP ≤ 5 | 13.94 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid?
The IUPAC name of N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid (CID 159213180) is N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid is CCOC(=O)c1cc2cc3ccccc3nc2n2ccnc12.CN(C)CCNC(=O)c1cc2cc3ccccc3nc2n2ccnc12.CN1CCCN(C(=O)c2cc3cc4ccccc4nc3n3ccnc23)CC1.C[C@@H]1CN(C(=O)c2cc3cc4ccccc4nc3n3ccnc23)C[C@H](C)N1.O=C(O)c1cc2cc3ccccc3nc2n2ccnc12.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid?
The InChIKey is KQTFLPIQZSDIFQ-LSZCJTLMSA-N. The full InChI is InChI=1S/2C21H21N5O.C19H19N5O.C17H13N3O2.C15H9N3O2/c1-13-11-25(12-14(2)23-13)21(27)17-10-16-9-15-5-3-4-6-18(15)24-19(16)26-8-7-22-20(17)26;1-24-8-4-9-25(12-11-24)21(27)17-14-16-13-15-5-2-3-6-18(15)23-19(16)26-10-7-22-20(17)26;1-23(2)9-7-21-19(25)15-12-14-11-13-5-3-4-6-16(13)22-17(14)24-10-8-20-18(15)24;1-2-22-17(21)13-10-12-9-11-5-3-4-6-14(11)19-15(12)20-8-7-18-16(13)20;19-15(20)11-8-10-7-9-3-1-2-4-12(9)17-13(10)18-6-5-16-14(11)18/h3-10,13-14,23H,11-12H2,1-2H3;2-3,5-7,10,13-14H,4,8-9,11-12H2,1H3;3-6,8,10-12H,7,9H2,1-2H3,(H,21,25);3-10H,2H2,1H3;1-8H,(H,19,20)/t13-,14+;;;;.
What are the key properties of N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid?
N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid has a molecular weight of 1606.83 g/mol, XLogP of 13.94, 9 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxamide;[(3S,5R)-3,5-dimethylpiperazin-1-yl]-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;ethyl 9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylate;(4-methyl-1,4-diazepan-1-yl)-(9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaen-16-yl)methanone;9,11,14-triazatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9,12,14,16-octaene-16-carboxylic acid is sourced from PubChem (CID 159213180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159213180 — identifiers, structure, computed properties (public domain)
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