(3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C37H40N8O5 — CID 135205504

About (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 135205504) has the molecular formula C37H40N8O5 and a molecular weight of 676.78 g/mol. Its IUPAC name is (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• PubChem CID: 135205504
• Molecular Formula: C37H40N8O5
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.31
• IUPAC Name: (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
• SMILES: COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)ccnc32)cc1
• InChI: InChI=1S/C37H40N8O5/c1-37(2)17-23-16-29-35(47)44(15-14-43(29)30(23)18-37)33-28(21-46)26(8-11-38-33)27-9-12-39-34-31(27)32(40-24-10-13-42(20-24)36(48)49)41-45(34)19-22-4-6-25(50-3)7-5-22/h4-9,11-12,16,24,46H,10,13-15,17-21H2,1-3H3,(H,40,41)(H,48,49)/t24-/m1/s1
• InChIKey: SWOLTPQCKGGZPU-XMMPIXPASA-N
• XLogP: 4.79
• TPSA: 150.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 135205504) is (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(N[C@@H]3CCN(C(=O)O)C3)c3c(-c4ccnc(N5CCn6c(cc7c6CC(C)(C)C7)C5=O)c4CO)ccnc32)cc1.

What is the InChIKey of (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

The InChIKey is SWOLTPQCKGGZPU-XMMPIXPASA-N. The full InChI is InChI=1S/C37H40N8O5/c1-37(2)17-23-16-29-35(47)44(15-14-43(29)30(23)18-37)33-28(21-46)26(8-11-38-33)27-9-12-39-34-31(27)32(40-24-10-13-42(20-24)36(48)49)41-45(34)19-22-4-6-25(50-3)7-5-22/h4-9,11-12,16,24,46H,10,13-15,17-21H2,1-3H3,(H,40,41)(H,48,49)/t24-/m1/s1.

What are the key properties of (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?

(3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 676.78 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[4-[2-(4,4-dimethyl-9-oxo-1,10-diazatricyclo[6.4.0.02,6]dodeca-2(6),7-dien-10-yl)-3-(hydroxymethyl)-4-pyridinyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135205504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).