3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

C30H33N5O6 — CID 118623720

About 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid

3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (PubChem CID 118623720) has the molecular formula C30H33N5O6 and a molecular weight of 559.62 g/mol. Its IUPAC name is 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

Molecular Properties

• Compound Name: 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
• PubChem CID: 118623720
• Molecular Formula: C30H33N5O6
• Molecular Weight: 559.62 g/mol
• Exact Mass: 559.24
• IUPAC Name: 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid
• SMILES: COc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4cccc(C(=O)O)c4)ccnc32)cc1
• InChI: InChI=1S/C30H33N5O6/c1-30(2,3)41-29(38)34-15-13-21(18-34)32-26-25-24(40-23-7-5-6-20(16-23)28(36)37)12-14-31-27(25)35(33-26)17-19-8-10-22(39-4)11-9-19/h5-12,14,16,21H,13,15,17-18H2,1-4H3,(H,32,33)(H,36,37)/t21-/m0/s1
• InChIKey: UKCIFAJOXLIFEE-NRFANRHFSA-N
• XLogP: 5.40
• TPSA: 128.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.62
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

The IUPAC name of 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid (CID 118623720) is 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid.

What is the SMILES notation for 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

The canonical SMILES for 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is COc1ccc(Cn2nc(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)c3c(Oc4cccc(C(=O)O)c4)ccnc32)cc1.

What is the InChIKey of 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

The InChIKey is UKCIFAJOXLIFEE-NRFANRHFSA-N. The full InChI is InChI=1S/C30H33N5O6/c1-30(2,3)41-29(38)34-15-13-21(18-34)32-26-25-24(40-23-7-5-6-20(16-23)28(36)37)12-14-31-27(25)35(33-26)17-19-8-10-22(39-4)11-9-19/h5-12,14,16,21H,13,15,17-18H2,1-4H3,(H,32,33)(H,36,37)/t21-/m0/s1.

What are the key properties of 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid?

3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid has a molecular weight of 559.62 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(4-methoxyphenyl)methyl]-3-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzoic acid is sourced from PubChem (CID 118623720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).