lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide

C113H128BrLiN26O22 — CID 158227963

About lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide

lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide (PubChem CID 158227963) has the molecular formula C113H128BrLiN26O22 and a molecular weight of 2289.27 g/mol. Its IUPAC name is lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide.

Molecular Properties

• Compound Name: lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide
• PubChem CID: 158227963
• Molecular Formula: C113H128BrLiN26O22
• Molecular Weight: 2289.27 g/mol
• Exact Mass: 2286.90
• IUPAC Name: lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide
• SMILES: CC(C)(C)OC(=O)Nc1cccc(CBr)c1.CC(C)(C)OC(=O)Nc1cccc(Cn2cc(C(=O)O)cn2)c1.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(Cc2cccc(NC(=O)OC(C)(C)C)c2)c1.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(N)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(NC(=O)OC(C)(C)C)c5)c4)nc3n21.[Li+].[OH-]
• InChI: InChI=1S/C27H29N7O4.C22H21N7O2.C18H23N3O4.C16H19N3O4.C12H16BrNO2.C12H11N3O3.C6H8N2O2.Li.H2O/c1-16-12-28-25(36)21-11-18-8-9-22(31-23(18)34(16)21)32-24(35)19-13-29-33(15-19)14-17-6-5-7-20(10-17)30-26(37)38-27(2,3)4;1-13-9-24-22(31)18-8-15-5-6-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-3-2-4-17(23)7-14;1-5-24-16(22)14-10-19-21(12-14)11-13-7-6-8-15(9-13)20-17(23)25-18(2,3)4;1-16(2,3)23-15(22)18-13-6-4-5-11(7-13)9-19-10-12(8-17-19)14(20)21;1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13;1-6-5-13-11(16)9-4-7-2-3-8(12(17)18)14-10(7)15(6)9;1-2-10-6(9)5-3-7-8-4-5;;/h5-11,13,15-16H,12,14H2,1-4H3,(H,28,36)(H,30,37)(H,31,32,35);2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30);6-10,12H,5,11H2,1-4H3,(H,20,23);4-8,10H,9H2,1-3H3,(H,18,22)(H,20,21);4-7H,8H2,1-3H3,(H,14,15);2-4,6H,5H2,1H3,(H,13,16)(H,17,18);3-4H,2H2,1H3,(H,7,8);;1H2/q;;;;;;;+1;/p-1/t16-;13-;;;;6-;;;/m11...1.../s1
• InChIKey: GEANZUJAHRDKQN-OCLYHDKVSA-M
• XLogP: 15.42
• TPSA: 635.46 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 36
• Rotatable Bonds: 23
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2289.27
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide?

The IUPAC name of lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide (CID 158227963) is lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide.

What is the SMILES notation for lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide?

The canonical SMILES for lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide is CC(C)(C)OC(=O)Nc1cccc(CBr)c1.CC(C)(C)OC(=O)Nc1cccc(Cn2cc(C(=O)O)cn2)c1.CCOC(=O)c1cn[nH]c1.CCOC(=O)c1cnn(Cc2cccc(NC(=O)OC(C)(C)C)c2)c1.C[C@@H]1CNC(=O)c2cc3ccc(C(=O)O)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(N)c5)c4)nc3n21.C[C@@H]1CNC(=O)c2cc3ccc(NC(=O)c4cnn(Cc5cccc(NC(=O)OC(C)(C)C)c5)c4)nc3n21.[Li+].[OH-].

What is the InChIKey of lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide?

The InChIKey is GEANZUJAHRDKQN-OCLYHDKVSA-M. The full InChI is InChI=1S/C27H29N7O4.C22H21N7O2.C18H23N3O4.C16H19N3O4.C12H16BrNO2.C12H11N3O3.C6H8N2O2.Li.H2O/c1-16-12-28-25(36)21-11-18-8-9-22(31-23(18)34(16)21)32-24(35)19-13-29-33(15-19)14-17-6-5-7-20(10-17)30-26(37)38-27(2,3)4;1-13-9-24-22(31)18-8-15-5-6-19(26-20(15)29(13)18)27-21(30)16-10-25-28(12-16)11-14-3-2-4-17(23)7-14;1-5-24-16(22)14-10-19-21(12-14)11-13-7-6-8-15(9-13)20-17(23)25-18(2,3)4;1-16(2,3)23-15(22)18-13-6-4-5-11(7-13)9-19-10-12(8-17-19)14(20)21;1-12(2,3)16-11(15)14-10-6-4-5-9(7-10)8-13;1-6-5-13-11(16)9-4-7-2-3-8(12(17)18)14-10(7)15(6)9;1-2-10-6(9)5-3-7-8-4-5;;/h5-11,13,15-16H,12,14H2,1-4H3,(H,28,36)(H,30,37)(H,31,32,35);2-8,10,12-13H,9,11,23H2,1H3,(H,24,31)(H,26,27,30);6-10,12H,5,11H2,1-4H3,(H,20,23);4-8,10H,9H2,1-3H3,(H,18,22)(H,20,21);4-7H,8H2,1-3H3,(H,14,15);2-4,6H,5H2,1H3,(H,13,16)(H,17,18);3-4H,2H2,1H3,(H,7,8);;1H2/q;;;;;;;+1;/p-1/t16-;13-;;;;6-;;;/m11...1.../s1.

What are the key properties of lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide?

lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide has a molecular weight of 2289.27 g/mol, XLogP of 15.42, 23 rotatable bonds, 13 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;1-[(3-aminophenyl)methyl]-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;tert-butyl N-[3-(bromomethyl)phenyl]carbamate;tert-butyl N-[3-[[4-[[(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-4-yl]carbamoyl]pyrazol-1-yl]methyl]phenyl]carbamate;ethyl 1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylate;ethyl 1H-pyrazole-4-carboxylate;(13R)-13-methyl-10-oxo-1,3,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-4-carboxylic acid;1-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]pyrazole-4-carboxylic acid;hydroxide is sourced from PubChem (CID 158227963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).