ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate

C30H29N5O3 — CID 170559633

About ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate (PubChem CID 170559633) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate
• PubChem CID: 170559633
• Molecular Formula: C30H29N5O3
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.23
• IUPAC Name: ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1nn(C2CCC2)c2ncc(-c3ccc4ccnc(N)c4c3)cc12
• InChI: InChI=1S/C30H29N5O3/c1-2-37-28(36)16-21-6-3-4-9-27(21)38-18-26-25-15-22(17-33-30(25)35(34-26)23-7-5-8-23)20-11-10-19-12-13-32-29(31)24(19)14-20/h3-4,6,9-15,17,23H,2,5,7-8,16,18H2,1H3,(H2,31,32)
• InChIKey: AFTIPBZZGRHHLH-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate (CID 170559633) is ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1nn(C2CCC2)c2ncc(-c3ccc4ccnc(N)c4c3)cc12.

What is the InChIKey of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate?

The InChIKey is AFTIPBZZGRHHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-2-37-28(36)16-21-6-3-4-9-27(21)38-18-26-25-15-22(17-33-30(25)35(34-26)23-7-5-8-23)20-11-10-19-12-13-32-29(31)24(19)14-20/h3-4,6,9-15,17,23H,2,5,7-8,16,18H2,1H3,(H2,31,32).

What are the key properties of ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate has a molecular weight of 507.59 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[5-(1-aminoisoquinolin-7-yl)-1-cyclobutylpyrazolo[3,4-b]pyridin-3-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 170559633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).