tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride

C110H126ClFN26O20 — CID 167568780

About tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride

tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride (PubChem CID 167568780) has the molecular formula C110H126ClFN26O20 and a molecular weight of 2186.83 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride
• PubChem CID: 167568780
• Molecular Formula: C110H126ClFN26O20
• Molecular Weight: 2186.83 g/mol
• Exact Mass: 2184.93
• IUPAC Name: tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCC(=O)C1.CCc1cc2c(cn1)CN(C(=O)Nc1nc(-c3cccnc3)ccc1[N+](=O)[O-])C2.CCc1cc2c(cn1)CN(C(=O)Nc1nc(-c3cccnc3)ccc1[N+](=O)[O-])C2.CCc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.CCc1ncc2c(n1)CNC2.CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC1=O.Cl.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[H]/N=C(/N)CC
• InChI: InChI=1S/C25H16FN3O6.2C20H18N6O3.C13H19N3O2.C12H20N2O3.C9H15NO3.C8H11N3.C3H8N2.ClH/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;2*1-2-16-8-14-11-25(12-15(14)10-22-16)20(27)24-19-18(26(28)29)6-5-17(23-19)13-4-3-7-21-9-13;1-5-11-14-6-9-7-16(8-10(9)15-11)12(17)18-13(2,3)4;1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-2-8-10-4-6-3-9-5-7(6)11-8;1-2-3(4)5;/h1-16H;2*3-10H,2,11-12H2,1H3,(H,23,24,27);6H,5,7-8H2,1-4H3;6H,7-8H2,1-5H3;4-6H2,1-3H3;4,9H,2-3,5H2,1H3;2H2,1H3,(H3,4,5);1H/b;;;;9-6-
• InChIKey: HQZQGLXCRUJRSO-ZIKHGZMFSA-N
• XLogP: 19.25
• TPSA: 579.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 17
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2186.83
LogP ≤ 5	19.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride?

The IUPAC name of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride (CID 167568780) is tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride.

What is the SMILES notation for tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride?

The canonical SMILES for tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride is CC(C)(C)OC(=O)N1CCC(=O)C1.CCc1cc2c(cn1)CN(C(=O)Nc1nc(-c3cccnc3)ccc1[N+](=O)[O-])C2.CCc1cc2c(cn1)CN(C(=O)Nc1nc(-c3cccnc3)ccc1[N+](=O)[O-])C2.CCc1ncc2c(n1)CN(C(=O)OC(C)(C)C)C2.CCc1ncc2c(n1)CNC2.CN(C)/C=C1/CN(C(=O)OC(C)(C)C)CC1=O.Cl.O=C(Oc1ccccc1)N(C(=O)Oc1ccccc1)c1nc(-c2ccc(F)cc2)ccc1[N+](=O)[O-].[H]/N=C(/N)CC.

What is the InChIKey of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride?

The InChIKey is HQZQGLXCRUJRSO-ZIKHGZMFSA-N. The full InChI is InChI=1S/C25H16FN3O6.2C20H18N6O3.C13H19N3O2.C12H20N2O3.C9H15NO3.C8H11N3.C3H8N2.ClH/c26-18-13-11-17(12-14-18)21-15-16-22(29(32)33)23(27-21)28(24(30)34-19-7-3-1-4-8-19)25(31)35-20-9-5-2-6-10-20;2*1-2-16-8-14-11-25(12-15(14)10-22-16)20(27)24-19-18(26(28)29)6-5-17(23-19)13-4-3-7-21-9-13;1-5-11-14-6-9-7-16(8-10(9)15-11)12(17)18-13(2,3)4;1-12(2,3)17-11(16)14-7-9(6-13(4)5)10(15)8-14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;1-2-8-10-4-6-3-9-5-7(6)11-8;1-2-3(4)5;/h1-16H;2*3-10H,2,11-12H2,1H3,(H,23,24,27);6H,5,7-8H2,1-4H3;6H,7-8H2,1-5H3;4-6H2,1-3H3;4,9H,2-3,5H2,1H3;2H2,1H3,(H3,4,5);1H/b;;;;9-6-;;;;.

What are the key properties of tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride?

tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride has a molecular weight of 2186.83 g/mol, XLogP of 19.25, 17 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3Z)-3-(dimethylaminomethylidene)-4-oxopyrrolidine-1-carboxylate;tert-butyl 2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-ethyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine;bis(6-ethyl-N-(3-nitro-6-pyridin-3-yl-2-pyridinyl)-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide);phenyl N-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-N-phenoxycarbonylcarbamate;propanimidamide;hydrochloride is sourced from PubChem (CID 167568780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).