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

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).