benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid

C124H142Cl2N22O23 — CID 159683675

About benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid

benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid (PubChem CID 159683675) has the molecular formula C124H142Cl2N22O23 and a molecular weight of 2379.54 g/mol. Its IUPAC name is benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid
• PubChem CID: 159683675
• Molecular Formula: C124H142Cl2N22O23
• Molecular Weight: 2379.54 g/mol
• Exact Mass: 2377.00
• IUPAC Name: benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3)nc1.COC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)nc1.COC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2ccccc2)nc1.Nc1ccccc1N.Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2ccccc2)nc1.O=C(Cl)OCc1ccccc1.O=C(O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2ccccc2)nc1
• InChI: InChI=1S/C25H25N5O3.C20H21N3O4.C19H19N3O4.C17H23N3O4.C12H15N3O2.C10H18N2O2.C8H7ClO2.C7H6ClNO2.C6H8N2/c26-21-8-4-5-9-22(21)28-24(31)18-10-11-23(27-13-18)29-14-20-12-19(29)15-30(20)25(32)33-16-17-6-2-1-3-7-17;1-26-19(24)15-7-8-18(21-10-15)22-11-17-9-16(22)12-23(17)20(25)27-13-14-5-3-2-4-6-14;23-18(24)14-6-7-17(20-9-14)21-10-16-8-15(21)11-22(16)19(25)26-12-13-4-2-1-3-5-13;1-17(2,3)24-16(22)20-10-12-7-13(20)9-19(12)14-6-5-11(8-18-14)15(21)23-4;1-17-12(16)8-2-3-11(14-5-8)15-7-9-4-10(15)6-13-9;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;9-8(10)11-6-7-4-2-1-3-5-7;1-11-7(10)5-2-3-6(8)9-4-5;7-5-3-1-2-4-6(5)8/h1-11,13,19-20H,12,14-16,26H2,(H,28,31);2-8,10,16-17H,9,11-13H2,1H3;1-7,9,15-16H,8,10-12H2,(H,23,24);5-6,8,12-13H,7,9-10H2,1-4H3;2-3,5,9-10,13H,4,6-7H2,1H3;7-8,11H,4-6H2,1-3H3;1-5H,6H2;2-4H,1H3;1-4H,7-8H2/t19-,20-;16-,17-;15-,16-;12-,13-;9-,10-;7-,8-;;;/m000000.../s1
• InChIKey: MVNCYFGCEIDEIC-CUJVAMAQSA-N
• XLogP: 16.75
• TPSA: 541.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 20
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2379.54
LogP ≤ 5	16.75
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?

The IUPAC name of benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid (CID 159683675) is benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid.

What is the SMILES notation for benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?

The canonical SMILES for benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2.COC(=O)c1ccc(Cl)nc1.COC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3)nc1.COC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)nc1.COC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2ccccc2)nc1.Nc1ccccc1N.Nc1ccccc1NC(=O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2ccccc2)nc1.O=C(Cl)OCc1ccccc1.O=C(O)c1ccc(N2C[C@@H]3C[C@H]2CN3C(=O)OCc2ccccc2)nc1.

What is the InChIKey of benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?

The InChIKey is MVNCYFGCEIDEIC-CUJVAMAQSA-N. The full InChI is InChI=1S/C25H25N5O3.C20H21N3O4.C19H19N3O4.C17H23N3O4.C12H15N3O2.C10H18N2O2.C8H7ClO2.C7H6ClNO2.C6H8N2/c26-21-8-4-5-9-22(21)28-24(31)18-10-11-23(27-13-18)29-14-20-12-19(29)15-30(20)25(32)33-16-17-6-2-1-3-7-17;1-26-19(24)15-7-8-18(21-10-15)22-11-17-9-16(22)12-23(17)20(25)27-13-14-5-3-2-4-6-14;23-18(24)14-6-7-17(20-9-14)21-10-16-8-15(21)11-22(16)19(25)26-12-13-4-2-1-3-5-13;1-17(2,3)24-16(22)20-10-12-7-13(20)9-19(12)14-6-5-11(8-18-14)15(21)23-4;1-17-12(16)8-2-3-11(14-5-8)15-7-9-4-10(15)6-13-9;1-10(2,3)14-9(13)12-6-7-4-8(12)5-11-7;9-8(10)11-6-7-4-2-1-3-5-7;1-11-7(10)5-2-3-6(8)9-4-5;7-5-3-1-2-4-6(5)8/h1-11,13,19-20H,12,14-16,26H2,(H,28,31);2-8,10,16-17H,9,11-13H2,1H3;1-7,9,15-16H,8,10-12H2,(H,23,24);5-6,8,12-13H,7,9-10H2,1-4H3;2-3,5,9-10,13H,4,6-7H2,1H3;7-8,11H,4-6H2,1-3H3;1-5H,6H2;2-4H,1H3;1-4H,7-8H2/t19-,20-;16-,17-;15-,16-;12-,13-;9-,10-;7-,8-;;;/m000000.../s1.

What are the key properties of benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid?

benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid has a molecular weight of 2379.54 g/mol, XLogP of 16.75, 20 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for benzene-1,2-diamine;benzyl (1S,4S)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;benzyl carbonochloridate;benzyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;tert-butyl (1S,4S)-5-(5-methoxycarbonyl-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylate;6-[(1S,4S)-5-phenylmethoxycarbonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159683675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).