tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide

C115H107Cl12N27O15 — CID 158794207

About tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide

tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide (PubChem CID 158794207) has the molecular formula C115H107Cl12N27O15 and a molecular weight of 2532.73 g/mol. Its IUPAC name is tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide.

Molecular Properties

• Compound Name: tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide
• PubChem CID: 158794207
• Molecular Formula: C115H107Cl12N27O15
• Molecular Weight: 2532.73 g/mol
• Exact Mass: 2525.47
• IUPAC Name: tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide
• SMILES: Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)NCc1ccn(C)n1)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)Nc1ccn(C)n1)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)Nc1ccnn1C)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2
• InChI: InChI=1S/C22H22Cl2N6O2.2C21H20Cl2N6O2.3C17H15Cl2N3O3/c1-12-16(8-25)20(15-4-3-13(23)7-17(15)24)21-18(27-12)10-30(22(21)32)11-19(31)26-9-14-5-6-29(2)28-14;1-11-14(8-24)19(13-4-3-12(22)7-15(13)23)20-16(25-11)9-29(21(20)31)10-18(30)26-17-5-6-28(2)27-17;1-11-14(8-24)19(13-4-3-12(22)7-15(13)23)20-16(26-11)9-29(21(20)31)10-18(30)27-17-5-6-25-28(17)2;3*1-8-11(5-20)15(10-3-2-9(18)4-12(10)19)16-13(21-8)6-22(17(16)25)7-14(23)24/h3-7H,8-11,25H2,1-2H3,(H,26,31);3-7H,8-10,24H2,1-2H3,(H,26,27,30);3-7H,8-10,24H2,1-2H3,(H,27,30);3*2-4H,5-7,20H2,1H3,(H,23,24)
• InChIKey: ISQWWBZFGNEQMT-UHFFFAOYSA-N
• XLogP: 17.72
• TPSA: 607.98 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 28
• Heavy Atoms: 169
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2532.73
LogP ≤ 5	17.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide?

The IUPAC name of tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide (CID 158794207) is tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide.

What is the SMILES notation for tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide?

The canonical SMILES for tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)NCc1ccn(C)n1)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)Nc1ccn(C)n1)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)Nc1ccnn1C)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2.Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(CC(=O)O)C2.

What is the InChIKey of tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide?

The InChIKey is ISQWWBZFGNEQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N6O2.2C21H20Cl2N6O2.3C17H15Cl2N3O3/c1-12-16(8-25)20(15-4-3-13(23)7-17(15)24)21-18(27-12)10-30(22(21)32)11-19(31)26-9-14-5-6-29(2)28-14;1-11-14(8-24)19(13-4-3-12(22)7-15(13)23)20-16(25-11)9-29(21(20)31)10-18(30)26-17-5-6-28(2)27-17;1-11-14(8-24)19(13-4-3-12(22)7-15(13)23)20-16(26-11)9-29(21(20)31)10-18(30)27-17-5-6-25-28(17)2;3*1-8-11(5-20)15(10-3-2-9(18)4-12(10)19)16-13(21-8)6-22(17(16)25)7-14(23)24/h3-7H,8-11,25H2,1-2H3,(H,26,31);3-7H,8-10,24H2,1-2H3,(H,26,27,30);3-7H,8-10,24H2,1-2H3,(H,27,30);3*2-4H,5-7,20H2,1H3,(H,23,24).

What are the key properties of tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide?

tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide has a molecular weight of 2532.73 g/mol, XLogP of 17.72, 28 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]acetic acid);2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(1-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide;2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-N-[(1-methylpyrazol-3-yl)methyl]acetamide is sourced from PubChem (CID 158794207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).