(13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

C90H98Br3Cl2N21O17S — CID 162025796

About (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate

(13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (PubChem CID 162025796) has the molecular formula C90H98Br3Cl2N21O17S and a molecular weight of 2088.59 g/mol. Its IUPAC name is (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• PubChem CID: 162025796
• Molecular Formula: C90H98Br3Cl2N21O17S
• Molecular Weight: 2088.59 g/mol
• Exact Mass: 2083.41
• IUPAC Name: (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
• SMILES: COC(=O)c1cc2ccc(Br)nc2[nH]1.COC(=O)c1cc2ccc(Br)nc2n1[C@H](C)CNC(=O)OC(C)(C)C.C[C@@H]1CNC(=O)c2cc3ccc(Br)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(N)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4)nc3n21.C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1.ClCCl.O=C(O)c1cnn(Cc2ccccc2)c1
• InChI: InChI=1S/C22H20N6O2.C17H22BrN3O4.C11H10BrN3O.C11H12N4O.C11H10N2O2.C9H7BrN2O2.C8H15NO5S.CH2Cl2/c1-14-10-23-22(30)18-9-16-7-8-19(25-20(16)28(14)18)26-21(29)17-11-24-27(13-17)12-15-5-3-2-4-6-15;1-10(9-19-16(23)25-17(2,3)4)21-12(15(22)24-5)8-11-6-7-13(18)20-14(11)21;2*1-6-5-13-11(16)8-4-7-2-3-9(12)14-10(7)15(6)8;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-14-9(13)6-4-5-2-3-7(10)12-8(5)11-6;1-6-5-9(15(11,12)14-6)7(10)13-8(2,3)4;2-1-3/h2-9,11,13-14H,10,12H2,1H3,(H,23,30)(H,25,26,29);6-8,10H,9H2,1-5H3,(H,19,23);2-4,6H,5H2,1H3,(H,13,16);2-4,6H,5H2,1H3,(H2,12,14)(H,13,16);1-6,8H,7H2,(H,14,15);2-4H,1H3,(H,11,12);6H,5H2,1-4H3;1H2/t14-;10-;2*6-;;;6-;/m1111..0./s1
• InChIKey: YVIUGSQLDUKUCS-NMDRAAIRSA-N
• XLogP: 15.59
• TPSA: 479.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 12
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2088.59
LogP ≤ 5	15.59
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The IUPAC name of (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate (CID 162025796) is (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate.

What is the SMILES notation for (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The canonical SMILES for (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is COC(=O)c1cc2ccc(Br)nc2[nH]1.COC(=O)c1cc2ccc(Br)nc2n1[C@H](C)CNC(=O)OC(C)(C)C.C[C@@H]1CNC(=O)c2cc3ccc(Br)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(N)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5ccccc5)c4)nc3n21.C[C@H]1CN(C(=O)OC(C)(C)C)S(=O)(=O)O1.ClCCl.O=C(O)c1cnn(Cc2ccccc2)c1.

What is the InChIKey of (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

The InChIKey is YVIUGSQLDUKUCS-NMDRAAIRSA-N. The full InChI is InChI=1S/C22H20N6O2.C17H22BrN3O4.C11H10BrN3O.C11H12N4O.C11H10N2O2.C9H7BrN2O2.C8H15NO5S.CH2Cl2/c1-14-10-23-22(30)18-9-16-7-8-19(25-20(16)28(14)18)26-21(29)17-11-24-27(13-17)12-15-5-3-2-4-6-15;1-10(9-19-16(23)25-17(2,3)4)21-12(15(22)24-5)8-11-6-7-13(18)20-14(11)21;2*1-6-5-13-11(16)8-4-7-2-3-9(12)14-10(7)15(6)8;14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9;1-14-9(13)6-4-5-2-3-7(10)12-8(5)11-6;1-6-5-9(15(11,12)14-6)7(10)13-8(2,3)4;2-1-3/h2-9,11,13-14H,10,12H2,1H3,(H,23,30)(H,25,26,29);6-8,10H,9H2,1-5H3,(H,19,23);2-4,6H,5H2,1H3,(H,13,16);2-4,6H,5H2,1H3,(H2,12,14)(H,13,16);1-6,8H,7H2,(H,14,15);2-4H,1H3,(H,11,12);6H,5H2,1-4H3;1H2/t14-;10-;2*6-;;;6-;/m1111..0./s1.

What are the key properties of (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate?

(13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate has a molecular weight of 2088.59 g/mol, XLogP of 15.59, 12 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (13R)-4-amino-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;1-benzyl-N-[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]pyrazole-4-carboxamide;1-benzylpyrazole-4-carboxylic acid;(13R)-4-bromo-13-methyl-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-10-one;tert-butyl (5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylate;dichloromethane;methyl 6-bromo-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 6-bromo-1H-pyrrolo[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 162025796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).