12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one

C153H147N33O14 — CID 158332547

IUPAC12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one
SMILESC.C.C.C.C.C=C(OC(C)(C)C)n1cc2c3c(cccc31)C(=O)NN=C2.Cc1c2c3c(cccc3n1CC(=O)OC(C)(C)C)C(=O)NN=C2.Cc1c2c3c(cccc3n1Cc1ccccc1)C(=O)NN=C2.Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NN=C2.Cn1cc2c3c(cccc31)C(=O)NN=C2.Nc1nnc(=O)c2cccc3c2c1NN3.O=C1NN=C(COc2ccccc2)c2c[nH]c3cccc1c23.O=C1NN=Cc2cn(Cc3ccccc3)c3cccc1c23.O=c1nncc2c3c(cccc13)NN2
InChIInChI=1S/C18H15N3O.C17H19N3O3.C17H13N3O2.C17H15N3O.2C17H13N3O.C16H17N3O2.C11H9N3O.C9H7N5O.C9H6N4O.5CH4/c1-12-15-10-19-20-18(22)14-8-5-9-16(17(14)15)21(12)11-13-6-3-2-4-7-13;1-10-12-8-18-19-16(22)11-6-5-7-13(15(11)12)20(10)9-14(21)23-17(2,3)4;21-17-12-7-4-8-14-16(12)13(9-18-14)15(19-20-17)10-22-11-5-2-1-3-6-11;1-11-4-2-5-12(10-11)16-19-14-7-3-6-13-15(14)20(16)9-8-18-17(13)21;1-20-14-9-5-8-12-15(14)13(10-18-19-17(12)21)16(20)11-6-3-2-4-7-11;21-17-14-7-4-8-15-16(14)13(9-18-19-17)11-20(15)10-12-5-2-1-3-6-12;1-10(21-16(2,3)4)19-9-11-8-17-18-15(20)12-6-5-7-13(19)14(11)12;1-14-6-7-5-12-13-11(15)8-3-2-4-9(14)10(7)8;10-8-7-6-4(9(15)14-13-8)2-1-3-5(6)11-12-7;14-9-5-2-1-3-6-8(5)7(12-11-6)4-10-13-9;;;;;/h2-10H,11H2,1H3,(H,20,22);5-8H,9H2,1-4H3,(H,19,22);1-9,18H,10H2,(H,20,21);2-7,10H,8-9H2,1H3,(H,18,21);2-10H,1H3,(H,19,21);1-9,11H,10H2,(H,19,21);5-9H,1H2,2-4H3,(H,18,20);2-6H,1H3,(H,13,15);1-3,11-12H,10H2;1-4,11-12H;5*1H4
InChIKeyBIIJMWYSLZLARE-UHFFFAOYSA-N
MW2672.08 g/mol
LogP25.05
Rot. Bonds13

About 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one

12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one (PubChem CID 158332547) has the molecular formula C153H147N33O14 and a molecular weight of 2672.08 g/mol. Its IUPAC name is 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one.

Molecular Properties

Compound Name12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one
PubChem CID158332547
Molecular FormulaC153H147N33O14
Molecular Weight2672.08 g/mol
Exact Mass2670.18
IUPAC Name12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one
SMILESC.C.C.C.C.C=C(OC(C)(C)C)n1cc2c3c(cccc31)C(=O)NN=C2.Cc1c2c3c(cccc3n1CC(=O)OC(C)(C)C)C(=O)NN=C2.Cc1c2c3c(cccc3n1Cc1ccccc1)C(=O)NN=C2.Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NN=C2.Cn1cc2c3c(cccc31)C(=O)NN=C2.Nc1nnc(=O)c2cccc3c2c1NN3.O=C1NN=C(COc2ccccc2)c2c[nH]c3cccc1c23.O=C1NN=Cc2cn(Cc3ccccc3)c3cccc1c23.O=c1nncc2c3c(cccc13)NN2
InChIInChI=1S/C18H15N3O.C17H19N3O3.C17H13N3O2.C17H15N3O.2C17H13N3O.C16H17N3O2.C11H9N3O.C9H7N5O.C9H6N4O.5CH4/c1-12-15-10-19-20-18(22)14-8-5-9-16(17(14)15)21(12)11-13-6-3-2-4-7-13;1-10-12-8-18-19-16(22)11-6-5-7-13(15(11)12)20(10)9-14(21)23-17(2,3)4;21-17-12-7-4-8-14-16(12)13(9-18-14)15(19-20-17)10-22-11-5-2-1-3-6-11;1-11-4-2-5-12(10-11)16-19-14-7-3-6-13-15(14)20(16)9-8-18-17(13)21;1-20-14-9-5-8-12-15(14)13(10-18-19-17(12)21)16(20)11-6-3-2-4-7-11;21-17-14-7-4-8-15-16(14)13(9-18-19-17)11-20(15)10-12-5-2-1-3-6-12;1-10(21-16(2,3)4)19-9-11-8-17-18-15(20)12-6-5-7-13(19)14(11)12;1-14-6-7-5-12-13-11(15)8-3-2-4-9(14)10(7)8;10-8-7-6-4(9(15)14-13-8)2-1-3-5(6)11-12-7;14-9-5-2-1-3-6-8(5)7(12-11-6)4-10-13-9;;;;;/h2-10H,11H2,1H3,(H,20,22);5-8H,9H2,1-4H3,(H,19,22);1-9,18H,10H2,(H,20,21);2-7,10H,8-9H2,1H3,(H,18,21);2-10H,1H3,(H,19,21);1-9,11H,10H2,(H,19,21);5-9H,1H2,2-4H3,(H,18,20);2-6H,1H3,(H,13,15);1-3,11-12H,10H2;1-4,11-12H;5*1H4
InChIKeyBIIJMWYSLZLARE-UHFFFAOYSA-N
XLogP25.05
TPSA587.11 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds13
Heavy Atoms200
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002672.08
LogP ≤ 525.05
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one?
The IUPAC name of 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one (CID 158332547) is 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one.
What is the SMILES notation for 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one?
The canonical SMILES for 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one is C.C.C.C.C.C=C(OC(C)(C)C)n1cc2c3c(cccc31)C(=O)NN=C2.Cc1c2c3c(cccc3n1CC(=O)OC(C)(C)C)C(=O)NN=C2.Cc1c2c3c(cccc3n1Cc1ccccc1)C(=O)NN=C2.Cc1cccc(-c2nc3cccc4c3n2CCNC4=O)c1.Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)NN=C2.Cn1cc2c3c(cccc31)C(=O)NN=C2.Nc1nnc(=O)c2cccc3c2c1NN3.O=C1NN=C(COc2ccccc2)c2c[nH]c3cccc1c23.O=C1NN=Cc2cn(Cc3ccccc3)c3cccc1c23.O=c1nncc2c3c(cccc13)NN2.
What is the InChIKey of 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one?
The InChIKey is BIIJMWYSLZLARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O.C17H19N3O3.C17H13N3O2.C17H15N3O.2C17H13N3O.C16H17N3O2.C11H9N3O.C9H7N5O.C9H6N4O.5CH4/c1-12-15-10-19-20-18(22)14-8-5-9-16(17(14)15)21(12)11-13-6-3-2-4-7-13;1-10-12-8-18-19-16(22)11-6-5-7-13(15(11)12)20(10)9-14(21)23-17(2,3)4;21-17-12-7-4-8-14-16(12)13(9-18-14)15(19-20-17)10-22-11-5-2-1-3-6-11;1-11-4-2-5-12(10-11)16-19-14-7-3-6-13-15(14)20(16)9-8-18-17(13)21;1-20-14-9-5-8-12-15(14)13(10-18-19-17(12)21)16(20)11-6-3-2-4-7-11;21-17-14-7-4-8-15-16(14)13(9-18-19-17)11-20(15)10-12-5-2-1-3-6-12;1-10(21-16(2,3)4)19-9-11-8-17-18-15(20)12-6-5-7-13(19)14(11)12;1-14-6-7-5-12-13-11(15)8-3-2-4-9(14)10(7)8;10-8-7-6-4(9(15)14-13-8)2-1-3-5(6)11-12-7;14-9-5-2-1-3-6-8(5)7(12-11-6)4-10-13-9;;;;;/h2-10H,11H2,1H3,(H,20,22);5-8H,9H2,1-4H3,(H,19,22);1-9,18H,10H2,(H,20,21);2-7,10H,8-9H2,1H3,(H,18,21);2-10H,1H3,(H,19,21);1-9,11H,10H2,(H,19,21);5-9H,1H2,2-4H3,(H,18,20);2-6H,1H3,(H,13,15);1-3,11-12H,10H2;1-4,11-12H;5*1H4.
What are the key properties of 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one?
12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one has a molecular weight of 2672.08 g/mol, XLogP of 25.05, 13 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one;3-benzyl-2-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-benzyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;tert-butyl 2-(2-methyl-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-3-yl)acetate;methane;3-methyl-2-phenyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;3-[1-[(2-methylpropan-2-yl)oxy]ethenyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;3-methyl-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;12-(phenoxymethyl)-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13),11-pentaen-9-one;2,3,10,11-tetrazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13),10-pentaen-9-one is sourced from PubChem (CID 158332547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).