3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate

C80H94N14O12 — CID 160573119

About 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate

3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate (PubChem CID 160573119) has the molecular formula C80H94N14O12 and a molecular weight of 1443.72 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate.

Molecular Properties

• Compound Name: 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate
• PubChem CID: 160573119
• Molecular Formula: C80H94N14O12
• Molecular Weight: 1443.72 g/mol
• Exact Mass: 1442.72
• IUPAC Name: 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate
• SMILES: COC(=O)CCCNc1ccc(C)cc1.COC(=O)NCCN(C(=O)C(C)Cc1[nH]nc2ncccc12)c1ccc(C)cc1.COC(=O)NCCN(C(=O)C(C)Cc1nn(Cc2ccc(OC)cc2)c2ncccc12)c1ccc(C)cc1.COc1ccc(Cn2nc(CC(C)C(=O)O)c3cccnc32)cc1
• InChI: InChI=1S/C29H33N5O4.C21H25N5O3.C18H19N3O3.C12H17NO2/c1-20-7-11-23(12-8-20)33(17-16-31-29(36)38-4)28(35)21(2)18-26-25-6-5-15-30-27(25)34(32-26)19-22-9-13-24(37-3)14-10-22;1-14-6-8-16(9-7-14)26(12-11-23-21(28)29-3)20(27)15(2)13-18-17-5-4-10-22-19(17)25-24-18;1-12(18(22)23)10-16-15-4-3-9-19-17(15)21(20-16)11-13-5-7-14(24-2)8-6-13;1-10-5-7-11(8-6-10)13-9-3-4-12(14)15-2/h5-15,21H,16-19H2,1-4H3,(H,31,36);4-10,15H,11-13H2,1-3H3,(H,23,28)(H,22,24,25);3-9,12H,10-11H2,1-2H3,(H,22,23);5-8,13H,3-4,9H2,1-2H3
• InChIKey: RAUKEGSQZDAYCE-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 314.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.72
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate?

The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate (CID 160573119) is 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate.

What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate?

The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate is COC(=O)CCCNc1ccc(C)cc1.COC(=O)NCCN(C(=O)C(C)Cc1[nH]nc2ncccc12)c1ccc(C)cc1.COC(=O)NCCN(C(=O)C(C)Cc1nn(Cc2ccc(OC)cc2)c2ncccc12)c1ccc(C)cc1.COc1ccc(Cn2nc(CC(C)C(=O)O)c3cccnc32)cc1.

What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate?

The InChIKey is RAUKEGSQZDAYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4.C21H25N5O3.C18H19N3O3.C12H17NO2/c1-20-7-11-23(12-8-20)33(17-16-31-29(36)38-4)28(35)21(2)18-26-25-6-5-15-30-27(25)34(32-26)19-22-9-13-24(37-3)14-10-22;1-14-6-8-16(9-7-14)26(12-11-23-21(28)29-3)20(27)15(2)13-18-17-5-4-10-22-19(17)25-24-18;1-12(18(22)23)10-16-15-4-3-9-19-17(15)21(20-16)11-13-5-7-14(24-2)8-6-13;1-10-5-7-11(8-6-10)13-9-3-4-12(14)15-2/h5-15,21H,16-19H2,1-4H3,(H,31,36);4-10,15H,11-13H2,1-3H3,(H,23,28)(H,22,24,25);3-9,12H,10-11H2,1-2H3,(H,22,23);5-8,13H,3-4,9H2,1-2H3.

What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate?

3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate has a molecular weight of 1443.72 g/mol, XLogP of 12.31, 28 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoic acid;methyl N-[2-(N-[3-[1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]-2-methylpropanoyl]-4-methylanilino)ethyl]carbamate;methyl 4-(4-methylanilino)butanoate;methyl N-[2-(4-methyl-N-[2-methyl-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)propanoyl]anilino)ethyl]carbamate is sourced from PubChem (CID 160573119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).