2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
C88H81N19O11 — CID 158859835
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESC=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.C=C(c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1)N1CCN(C)CC1.C=Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)n1C.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cn1cc(C=O)cc1-c1nc2cccc3c2n1CCNC3=O
InChIInChI=1S/C21H23N5O2.C18H15N3O3.C17H16N4O.C16H14N4O2.C16H13N3O3/c1-14(25-12-10-24(2)11-13-25)17-6-7-18(28-17)20-23-16-5-3-4-15-19(16)26(20)9-8-22-21(15)27;1-24-18(23)12-7-5-11(6-8-12)16-20-14-4-2-3-13-15(14)21(16)10-9-19-17(13)22;1-3-11-7-8-14(20(11)2)16-19-13-6-4-5-12-15(13)21(16)10-9-18-17(12)22;1-19-8-10(9-21)7-13(19)15-18-12-4-2-3-11-14(12)20(15)6-5-17-16(11)22;1-9(20)12-5-6-13(22-12)15-18-11-4-2-3-10-14(11)19(15)8-7-17-16(10)21/h3-7H,1,8-13H2,2H3,(H,22,27);2-8H,9-10H2,1H3,(H,19,22);3-8H,1,9-10H2,2H3,(H,18,22);2-4,7-9H,5-6H2,1H3,(H,17,22);2-6,20H,1,7-8H2,(H,17,21)
InChIKeyJANFDAAVUXNIEZ-UHFFFAOYSA-N
MW1580.74 g/mol
LogP11.09
Rot. Bonds11
About 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 158859835) has the molecular formula C88H81N19O11 and a molecular weight of 1580.74 g/mol. Its IUPAC name is 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
Molecular Properties
| Compound Name | 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one |
|---|---|
| PubChem CID | 158859835 |
| Molecular Formula | C88H81N19O11 |
| Molecular Weight | 1580.74 g/mol |
| Exact Mass | 1579.64 |
| IUPAC Name | 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one |
| SMILES | C=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.C=C(c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1)N1CCN(C)CC1.C=Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)n1C.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cn1cc(C=O)cc1-c1nc2cccc3c2n1CCNC3=O |
| InChI | InChI=1S/C21H23N5O2.C18H15N3O3.C17H16N4O.C16H14N4O2.C16H13N3O3/c1-14(25-12-10-24(2)11-13-25)17-6-7-18(28-17)20-23-16-5-3-4-15-19(16)26(20)9-8-22-21(15)27;1-24-18(23)12-7-5-11(6-8-12)16-20-14-4-2-3-13-15(14)21(16)10-9-19-17(13)22;1-3-11-7-8-14(20(11)2)16-19-13-6-4-5-12-15(13)21(16)10-9-18-17(12)22;1-19-8-10(9-21)7-13(19)15-18-12-4-2-3-11-14(12)20(15)6-5-17-16(11)22;1-9(20)12-5-6-13(22-12)15-18-11-4-2-3-10-14(11)19(15)8-7-17-16(10)21/h3-7H,1,8-13H2,2H3,(H,22,27);2-8H,9-10H2,1H3,(H,19,22);3-8H,1,9-10H2,2H3,(H,18,22);2-4,7-9H,5-6H2,1H3,(H,17,22);2-6,20H,1,7-8H2,(H,17,21) |
| InChIKey | JANFDAAVUXNIEZ-UHFFFAOYSA-N |
| XLogP | 11.09 |
| TPSA | 340.82 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 118 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1580.74 |
| LogP ≤ 5 | 11.09 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 158859835) is 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C=C(O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1.C=C(c1ccc(-c2nc3cccc4c3n2CCNC4=O)o1)N1CCN(C)CC1.C=Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)n1C.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cn1cc(C=O)cc1-c1nc2cccc3c2n1CCNC3=O.
What is the InChIKey of 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is JANFDAAVUXNIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2.C18H15N3O3.C17H16N4O.C16H14N4O2.C16H13N3O3/c1-14(25-12-10-24(2)11-13-25)17-6-7-18(28-17)20-23-16-5-3-4-15-19(16)26(20)9-8-22-21(15)27;1-24-18(23)12-7-5-11(6-8-12)16-20-14-4-2-3-13-15(14)21(16)10-9-19-17(13)22;1-3-11-7-8-14(20(11)2)16-19-13-6-4-5-12-15(13)21(16)10-9-18-17(12)22;1-19-8-10(9-21)7-13(19)15-18-12-4-2-3-11-14(12)20(15)6-5-17-16(11)22;1-9(20)12-5-6-13(22-12)15-18-11-4-2-3-10-14(11)19(15)8-7-17-16(10)21/h3-7H,1,8-13H2,2H3,(H,22,27);2-8H,9-10H2,1H3,(H,19,22);3-8H,1,9-10H2,2H3,(H,18,22);2-4,7-9H,5-6H2,1H3,(H,17,22);2-6,20H,1,7-8H2,(H,17,21).
What are the key properties of 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 1580.74 g/mol, XLogP of 11.09, 11 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethenyl-1-methylpyrrol-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(1-hydroxyethenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 4-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzoate;1-methyl-5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)pyrrole-3-carbaldehyde;2-[5-[1-(4-methylpiperazin-1-yl)ethenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 158859835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 158859835 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.