4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid

C131H130ClF3N26O30 — CID 158301566

About 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid

4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid (PubChem CID 158301566) has the molecular formula C131H130ClF3N26O30 and a molecular weight of 2641.08 g/mol. Its IUPAC name is 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid
• PubChem CID: 158301566
• Molecular Formula: C131H130ClF3N26O30
• Molecular Weight: 2641.08 g/mol
• Exact Mass: 2638.91
• IUPAC Name: 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid
• SMILES: CCOC(=O)c1cc(OC)cc(C(N)=O)c1.CCOC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(OC)c1.CN1C(=O)c2ccccc2N(C)c2nc(Cl)ncc21.COc1cc(C(=O)NCCCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.NCCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C41H40N8O9.C23H23N5O4.C21H19N5O4.C20H23N3O6.C13H11ClN4O.C11H13NO4.C2HF3O2/c1-47-28-13-7-6-11-25(28)38(54)48(2)30-21-43-41(46-35(30)47)44-27-16-15-23(20-32(27)57-3)36(52)42-19-8-4-5-10-24(50)22-58-31-14-9-12-26-34(31)40(56)49(39(26)55)29-17-18-33(51)45-37(29)53;1-5-32-22(30)14-10-11-16(19(12-14)31-4)25-23-24-13-18-20(26-23)27(2)17-9-7-6-8-15(17)21(29)28(18)3;1-25-15-7-5-4-6-13(15)19(27)26(2)16-11-22-21(24-18(16)25)23-14-9-8-12(20(28)29)10-17(14)30-3;21-10-3-1-2-5-12(24)11-29-15-7-4-6-13-17(15)20(28)23(19(13)27)14-8-9-16(25)22-18(14)26;1-17-9-6-4-3-5-8(9)12(19)18(2)10-7-15-13(14)16-11(10)17;1-3-16-11(14)8-4-7(10(12)13)5-9(6-8)15-2;3-2(4,5)1(6)7/h6-7,9,11-16,20-21,29H,4-5,8,10,17-19,22H2,1-3H3,(H,42,52)(H,43,44,46)(H,45,51,53);6-13H,5H2,1-4H3,(H,24,25,26);4-11H,1-3H3,(H,28,29)(H,22,23,24);4,6-7,14H,1-3,5,8-11,21H2,(H,22,25,26);3-7H,1-2H3;4-6H,3H2,1-2H3,(H2,12,13);(H,6,7)
• InChIKey: QWLZSQPUVJCSOV-UHFFFAOYSA-N
• XLogP: 15.62
• TPSA: 715.44 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 44
• Rotatable Bonds: 36
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2641.08
LogP ≤ 5	15.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid (CID 158301566) is 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid is CCOC(=O)c1cc(OC)cc(C(N)=O)c1.CCOC(=O)c1ccc(Nc2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)c(OC)c1.CN1C(=O)c2ccccc2N(C)c2nc(Cl)ncc21.COc1cc(C(=O)NCCCCCC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.COc1cc(C(=O)O)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C.NCCCCCC(=O)COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid?

The InChIKey is QWLZSQPUVJCSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N8O9.C23H23N5O4.C21H19N5O4.C20H23N3O6.C13H11ClN4O.C11H13NO4.C2HF3O2/c1-47-28-13-7-6-11-25(28)38(54)48(2)30-21-43-41(46-35(30)47)44-27-16-15-23(20-32(27)57-3)36(52)42-19-8-4-5-10-24(50)22-58-31-14-9-12-26-34(31)40(56)49(39(26)55)29-17-18-33(51)45-37(29)53;1-5-32-22(30)14-10-11-16(19(12-14)31-4)25-23-24-13-18-20(26-23)27(2)17-9-7-6-8-15(17)21(29)28(18)3;1-25-15-7-5-4-6-13(15)19(27)26(2)16-11-22-21(24-18(16)25)23-14-9-8-12(20(28)29)10-17(14)30-3;21-10-3-1-2-5-12(24)11-29-15-7-4-6-13-17(15)20(28)23(19(13)27)14-8-9-16(25)22-18(14)26;1-17-9-6-4-3-5-8(9)12(19)18(2)10-7-15-13(14)16-11(10)17;1-3-16-11(14)8-4-7(10(12)13)5-9(6-8)15-2;3-2(4,5)1(6)7/h6-7,9,11-16,20-21,29H,4-5,8,10,17-19,22H2,1-3H3,(H,42,52)(H,43,44,46)(H,45,51,53);6-13H,5H2,1-4H3,(H,24,25,26);4-11H,1-3H3,(H,28,29)(H,22,23,24);4,6-7,14H,1-3,5,8-11,21H2,(H,22,25,26);3-7H,1-2H3;4-6H,3H2,1-2H3,(H2,12,13);(H,6,7).

What are the key properties of 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid?

4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid has a molecular weight of 2641.08 g/mol, XLogP of 15.62, 36 rotatable bonds, 10 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-amino-2-oxoheptoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-chloro-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-N-[7-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxy-6-oxoheptyl]-3-methoxybenzamide;4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoic acid;ethyl 3-carbamoyl-5-methoxybenzoate;ethyl 4-[(5,11-dimethyl-6-oxopyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]-3-methoxybenzoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158301566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).