2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

C47H43FN10O8S — CID 166063310

IUPAC2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC(=O)N5CCN(c6ccc(-c7cnc8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7cc(F)ccc7O)C8)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H43FN10O8S/c48-29-3-9-38(59)35(22-29)41(43(63)52-47-49-11-20-67-47)57-25-36-34(44(57)64)21-28(24-50-36)27-1-4-30(5-2-27)54-16-18-56(19-17-54)40(61)26-53-12-14-55(15-13-53)31-6-7-32-33(23-31)46(66)58(45(32)65)37-8-10-39(60)51-42(37)62/h1-7,9,11,20-24,37,41,59H,8,10,12-19,25-26H2,(H,49,52,63)(H,51,60,62)
InChIKeyUVQQLPKYTXHNLY-UHFFFAOYSA-N
MW926.99 g/mol
LogP3.26
Rot. Bonds10

About 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide

2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 166063310) has the molecular formula C47H43FN10O8S and a molecular weight of 926.99 g/mol. Its IUPAC name is 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
PubChem CID166063310
Molecular FormulaC47H43FN10O8S
Molecular Weight926.99 g/mol
Exact Mass926.30
IUPAC Name2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide
SMILESO=C1CCC(N2C(=O)c3ccc(N4CCN(CC(=O)N5CCN(c6ccc(-c7cnc8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7cc(F)ccc7O)C8)cc6)CC5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C47H43FN10O8S/c48-29-3-9-38(59)35(22-29)41(43(63)52-47-49-11-20-67-47)57-25-36-34(44(57)64)21-28(24-50-36)27-1-4-30(5-2-27)54-16-18-56(19-17-54)40(61)26-53-12-14-55(15-13-53)31-6-7-32-33(23-31)46(66)58(45(32)65)37-8-10-39(60)51-42(37)62/h1-7,9,11,20-24,37,41,59H,8,10,12-19,25-26H2,(H,49,52,63)(H,51,60,62)
InChIKeyUVQQLPKYTXHNLY-UHFFFAOYSA-N
XLogP3.26
TPSA209.00 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.99
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide (CID 166063310) is 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is O=C1CCC(N2C(=O)c3ccc(N4CCN(CC(=O)N5CCN(c6ccc(-c7cnc8c(c7)C(=O)N(C(C(=O)Nc7nccs7)c7cc(F)ccc7O)C8)cc6)CC5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is UVQQLPKYTXHNLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43FN10O8S/c48-29-3-9-38(59)35(22-29)41(43(63)52-47-49-11-20-67-47)57-25-36-34(44(57)64)21-28(24-50-36)27-1-4-30(5-2-27)54-16-18-56(19-17-54)40(61)26-53-12-14-55(15-13-53)31-6-7-32-33(23-31)46(66)58(45(32)65)37-8-10-39(60)51-42(37)62/h1-7,9,11,20-24,37,41,59H,8,10,12-19,25-26H2,(H,49,52,63)(H,51,60,62).
What are the key properties of 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide?
2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 926.99 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[4-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]acetyl]piperazin-1-yl]phenyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl]-2-(5-fluoro-2-hydroxyphenyl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 166063310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).