3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

C40H37FN6O6 — CID 135204959

IUPAC3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4COC(C)=O)ccnc32)cc1
InChIInChI=1S/C40H37FN6O6/c1-23(48)53-22-32-30(4-3-5-34(32)46-17-13-26-18-27(25-8-9-25)19-33(41)35(26)39(46)49)31-12-15-42-38-36(31)37(43-28-14-16-45(21-28)40(50)51)44-47(38)20-24-6-10-29(52-2)11-7-24/h3-7,10-13,15,17-19,25,28H,8-9,14,16,20-22H2,1-2H3,(H,43,44)(H,50,51)
InChIKeyQEYVEFNXWHITCC-UHFFFAOYSA-N
MW716.77 g/mol
LogP6.70
Rot. Bonds10

About 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid

3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 135204959) has the molecular formula C40H37FN6O6 and a molecular weight of 716.77 g/mol. Its IUPAC name is 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID135204959
Molecular FormulaC40H37FN6O6
Molecular Weight716.77 g/mol
Exact Mass716.28
IUPAC Name3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4COC(C)=O)ccnc32)cc1
InChIInChI=1S/C40H37FN6O6/c1-23(48)53-22-32-30(4-3-5-34(32)46-17-13-26-18-27(25-8-9-25)19-33(41)35(26)39(46)49)31-12-15-42-38-36(31)37(43-28-14-16-45(21-28)40(50)51)44-47(38)20-24-6-10-29(52-2)11-7-24/h3-7,10-13,15,17-19,25,28H,8-9,14,16,20-22H2,1-2H3,(H,43,44)(H,50,51)
InChIKeyQEYVEFNXWHITCC-UHFFFAOYSA-N
XLogP6.70
TPSA140.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.77
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid (CID 135204959) is 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is COc1ccc(Cn2nc(NC3CCN(C(=O)O)C3)c3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4COC(C)=O)ccnc32)cc1.
What is the InChIKey of 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is QEYVEFNXWHITCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37FN6O6/c1-23(48)53-22-32-30(4-3-5-34(32)46-17-13-26-18-27(25-8-9-25)19-33(41)35(26)39(46)49)31-12-15-42-38-36(31)37(43-28-14-16-45(21-28)40(50)51)44-47(38)20-24-6-10-29(52-2)11-7-24/h3-7,10-13,15,17-19,25,28H,8-9,14,16,20-22H2,1-2H3,(H,43,44)(H,50,51).
What are the key properties of 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid?
3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 716.77 g/mol, XLogP of 6.70, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(acetyloxymethyl)-3-(6-cyclopropyl-8-fluoro-1-oxoisoquinolin-2-yl)phenyl]-1-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 135204959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).