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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C70H64N16O10 — CID 161034612

About 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 161034612) has the molecular formula C70H64N16O10 and a molecular weight of 1289.38 g/mol. Its IUPAC name is 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)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: 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 161034612
• Molecular Formula: C70H64N16O10
• Molecular Weight: 1289.38 g/mol
• Exact Mass: 1288.50
• IUPAC Name: 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: CN1CCN(C(=O)c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)CC1.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cn1c(C=O)ccc1-c1nc2cccc3c2n1CCNC3=O.Cn1cc(C=O)cc1-c1nc2cccc3c2n1CCNC3=O
• InChI: InChI=1S/C20H21N5O3.C18H15N3O3.2C16H14N4O2/c1-23-9-11-24(12-10-23)20(27)16-6-5-15(28-16)18-22-14-4-2-3-13-17(14)25(18)8-7-21-19(13)26;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;1-19-8-10(9-21)7-13(19)15-18-12-4-2-3-11-14(12)20(15)6-5-17-16(11)22;1-19-10(9-21)5-6-13(19)15-18-12-4-2-3-11-14(12)20(15)8-7-17-16(11)22/h2-6H,7-12H2,1H3,(H,21,26);2-8H,9-10H2,1H3,(H,19,22);2-4,7-9H,5-6H2,1H3,(H,17,22);2-6,9H,7-8H2,1H3,(H,17,22)
• InChIKey: UABXMQBJYCXMAQ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 294.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1289.38
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)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 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 161034612) is 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)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 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)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 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CN1CCN(C(=O)c2ccc(-c3nc4cccc5c4n3CCNC5=O)o2)CC1.COC(=O)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cn1c(C=O)ccc1-c1nc2cccc3c2n1CCNC3=O.Cn1cc(C=O)cc1-c1nc2cccc3c2n1CCNC3=O.

What is the InChIKey of 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is UABXMQBJYCXMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3.C18H15N3O3.2C16H14N4O2/c1-23-9-11-24(12-10-23)20(27)16-6-5-15(28-16)18-22-14-4-2-3-13-17(14)25(18)8-7-21-19(13)26;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;1-19-8-10(9-21)7-13(19)15-18-12-4-2-3-11-14(12)20(15)6-5-17-16(11)22;1-19-10(9-21)5-6-13(19)15-18-12-4-2-3-11-14(12)20(15)8-7-17-16(11)22/h2-6H,7-12H2,1H3,(H,21,26);2-8H,9-10H2,1H3,(H,19,22);2-4,7-9H,5-6H2,1H3,(H,17,22);2-6,9H,7-8H2,1H3,(H,17,22).

What are the key properties of 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)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 1289.38 g/mol, XLogP of 6.86, 8 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 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-2-carbaldehyde;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-(4-methylpiperazine-1-carbonyl)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 161034612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).