4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

C119H121N13O18 — CID 161286844

About 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide

4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (PubChem CID 161286844) has the molecular formula C119H121N13O18 and a molecular weight of 2021.35 g/mol. Its IUPAC name is 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
• PubChem CID: 161286844
• Molecular Formula: C119H121N13O18
• Molecular Weight: 2021.35 g/mol
• Exact Mass: 2019.90
• IUPAC Name: 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide
• SMILES: CCOC(=O)Cc1ccc(N)cc1.CCOC(=O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.CO.NOCc1ccccc1.O=C(NO)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(NOCc1ccccc1)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)c1cn2c3c(cccc13)CCC2
• InChI: InChI=1S/C27H25N3O3.C22H22N2O3.C20H19N3O3.C20H18N2O3.C12H11NO2.C10H13NO2.C7H9NO.CH4O/c31-26(29-33-18-20-6-2-1-3-7-20)22-13-11-19(12-14-22)16-28-27(32)24-17-30-15-5-9-21-8-4-10-23(24)25(21)30;1-2-27-22(26)17-10-8-15(9-11-17)13-23-21(25)19-14-24-12-4-6-16-5-3-7-18(19)20(16)24;24-19(22-26)15-8-6-13(7-9-15)11-21-20(25)17-12-23-10-2-4-14-3-1-5-16(17)18(14)23;23-19(21-11-13-6-8-15(9-7-13)20(24)25)17-12-22-10-2-4-14-3-1-5-16(17)18(14)22;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13;1-2-13-10(12)7-8-3-5-9(11)6-4-8;8-9-6-7-4-2-1-3-5-7;1-2/h1-4,6-8,10-14,17H,5,9,15-16,18H2,(H,28,32)(H,29,31);3,5,7-11,14H,2,4,6,12-13H2,1H3,(H,23,25);1,3,5-9,12,26H,2,4,10-11H2,(H,21,25)(H,22,24);1,3,5-9,12H,2,4,10-11H2,(H,21,23)(H,24,25);1,3,5,7H,2,4,6H2,(H,14,15);3-6H,2,7,11H2,1H3;1-5H,6,8H2;2H,1H3
• InChIKey: VFVGZQBCTWZUTN-UHFFFAOYSA-N
• XLogP: 18.27
• TPSA: 437.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2021.35
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?

The IUPAC name of 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide (CID 161286844) is 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide.

What is the SMILES notation for 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?

The canonical SMILES for 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is CCOC(=O)Cc1ccc(N)cc1.CCOC(=O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.CO.NOCc1ccccc1.O=C(NO)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(NOCc1ccccc1)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)c1ccc(CNC(=O)c2cn3c4c(cccc24)CCC3)cc1.O=C(O)c1cn2c3c(cccc13)CCC2.

What is the InChIKey of 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?

The InChIKey is VFVGZQBCTWZUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O3.C22H22N2O3.C20H19N3O3.C20H18N2O3.C12H11NO2.C10H13NO2.C7H9NO.CH4O/c31-26(29-33-18-20-6-2-1-3-7-20)22-13-11-19(12-14-22)16-28-27(32)24-17-30-15-5-9-21-8-4-10-23(24)25(21)30;1-2-27-22(26)17-10-8-15(9-11-17)13-23-21(25)19-14-24-12-4-6-16-5-3-7-18(19)20(16)24;24-19(22-26)15-8-6-13(7-9-15)11-21-20(25)17-12-23-10-2-4-14-3-1-5-16(17)18(14)23;23-19(21-11-13-6-8-15(9-7-13)20(24)25)17-12-22-10-2-4-14-3-1-5-16(17)18(14)22;14-12(15)10-7-13-6-2-4-8-3-1-5-9(10)11(8)13;1-2-13-10(12)7-8-3-5-9(11)6-4-8;8-9-6-7-4-2-1-3-5-7;1-2/h1-4,6-8,10-14,17H,5,9,15-16,18H2,(H,28,32)(H,29,31);3,5,7-11,14H,2,4,6,12-13H2,1H3,(H,23,25);1,3,5-9,12,26H,2,4,10-11H2,(H,21,25)(H,22,24);1,3,5-9,12H,2,4,10-11H2,(H,21,23)(H,24,25);1,3,5,7H,2,4,6H2,(H,14,15);3-6H,2,7,11H2,1H3;1-5H,6,8H2;2H,1H3.

What are the key properties of 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide?

4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide has a molecular weight of 2021.35 g/mol, XLogP of 18.27, 26 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoic acid;1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxylic acid;O-benzylhydroxylamine;ethyl 2-(4-aminophenyl)acetate;ethyl 4-[(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carbonylamino)methyl]benzoate;N-[[4-(hydroxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide;methanol;N-[[4-(phenylmethoxycarbamoyl)phenyl]methyl]-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-3-carboxamide is sourced from PubChem (CID 161286844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).