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

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).