2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C112H112N20O11 — CID 158799444

About 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 158799444) has the molecular formula C112H112N20O11 and a molecular weight of 1914.26 g/mol. Its IUPAC name is 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-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-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• PubChem CID: 158799444
• Molecular Formula: C112H112N20O11
• Molecular Weight: 1914.26 g/mol
• Exact Mass: 1912.88
• IUPAC Name: 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• SMILES: C.CCOC(=O)[C@@H]1CC1c1nc2cccc3c2n1CCNC3=O.CCc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cc1cc(-c2nc3cccc4c3n2CCNC4=O)cc(O)c1O.Cc1ccccc1-c1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32
• InChI: InChI=1S/C21H24N4O2.C21H23N3O.C19H14N4O.C17H15N3O3.C17H15N3O.C16H17N3O3.CH4/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26;1-3-15-7-9-16(10-8-15)13-14(2)20-23-18-6-4-5-17-19(18)24(20)12-11-22-21(17)25;24-19-13-5-3-7-15-17(13)23(11-10-20-19)18(22-15)16-9-8-12-4-1-2-6-14(12)21-16;1-9-7-10(8-13(21)15(9)22)16-19-12-4-2-3-11-14(12)20(16)6-5-18-17(11)23;1-11-5-2-3-6-12(11)16-19-14-8-4-7-13-15(14)20(16)10-9-18-17(13)21;1-2-22-16(21)11-8-10(11)14-18-12-5-3-4-9-13(12)19(14)7-6-17-15(9)20;/h3,5-10H,4,11-14H2,1-2H3,(H,22,26);4-10,14H,3,11-13H2,1-2H3,(H,22,25);1-9H,10-11H2,(H,20,24);2-4,7-8,21-22H,5-6H2,1H3,(H,18,23);2-8H,9-10H2,1H3,(H,18,21);3-5,10-11H,2,6-8H2,1H3,(H,17,20);1H4/t;;;;;10?,11-;/m.....1./s1
• InChIKey: ITHHGZGWZPJFRY-FARCTECSSA-N
• XLogP: 16.46
• TPSA: 373.64 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 25
• Rotatable Bonds: 16
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1914.26
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-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-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 158799444) is 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-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-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-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-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is C.CCOC(=O)[C@@H]1CC1c1nc2cccc3c2n1CCNC3=O.CCc1ccc(CC(C)c2nc3cccc4c3n2CCNC4=O)cc1.CN(C)CCCOc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1.Cc1cc(-c2nc3cccc4c3n2CCNC4=O)cc(O)c1O.Cc1ccccc1-c1nc2cccc3c2n1CCNC3=O.O=C1NCCn2c(-c3ccc4ccccc4n3)nc3cccc1c32.

What is the InChIKey of 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

The InChIKey is ITHHGZGWZPJFRY-FARCTECSSA-N. The full InChI is InChI=1S/C21H24N4O2.C21H23N3O.C19H14N4O.C17H15N3O3.C17H15N3O.C16H17N3O3.CH4/c1-24(2)12-4-14-27-16-9-7-15(8-10-16)20-23-18-6-3-5-17-19(18)25(20)13-11-22-21(17)26;1-3-15-7-9-16(10-8-15)13-14(2)20-23-18-6-4-5-17-19(18)24(20)12-11-22-21(17)25;24-19-13-5-3-7-15-17(13)23(11-10-20-19)18(22-15)16-9-8-12-4-1-2-6-14(12)21-16;1-9-7-10(8-13(21)15(9)22)16-19-12-4-2-3-11-14(12)20(16)6-5-18-17(11)23;1-11-5-2-3-6-12(11)16-19-14-8-4-7-13-15(14)20(16)10-9-18-17(13)21;1-2-22-16(21)11-8-10(11)14-18-12-5-3-4-9-13(12)19(14)7-6-17-15(9)20;/h3,5-10H,4,11-14H2,1-2H3,(H,22,26);4-10,14H,3,11-13H2,1-2H3,(H,22,25);1-9H,10-11H2,(H,20,24);2-4,7-8,21-22H,5-6H2,1H3,(H,18,23);2-8H,9-10H2,1H3,(H,18,21);3-5,10-11H,2,6-8H2,1H3,(H,17,20);1H4/t;;;;;10?,11-;/m.....1./s1.

What are the key properties of 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-2-yl-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?

2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-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 1914.26 g/mol, XLogP of 16.46, 16 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxy-5-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl (1R)-2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)cyclopropane-1-carboxylate;2-[1-(4-ethylphenyl)propan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-(2-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-quinolin-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 158799444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).