5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

C41H43F3N6O6 — CID 165371253

IUPAC5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(OCCN4CCC(OC5CC(N6CCC(c7ccc8c9cnccc9n(C(F)F)c8c7)CC6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H43F3N6O6/c42-32-20-29-30(40(54)50(39(29)53)34-3-4-37(51)46-38(34)52)21-36(32)55-16-15-47-11-8-26(9-12-47)56-27-18-25(19-27)48-13-6-23(7-14-48)24-1-2-28-31-22-45-10-5-33(31)49(41(43)44)35(28)17-24/h1-2,5,10,17,20-23,25-27,34,41H,3-4,6-9,11-16,18-19H2,(H,46,51,52)
InChIKeyDWAXUTCXVSIUNV-UHFFFAOYSA-N
MW772.83 g/mol
LogP5.40
Rot. Bonds10

About 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione

5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (PubChem CID 165371253) has the molecular formula C41H43F3N6O6 and a molecular weight of 772.83 g/mol. Its IUPAC name is 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
PubChem CID165371253
Molecular FormulaC41H43F3N6O6
Molecular Weight772.83 g/mol
Exact Mass772.32
IUPAC Name5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cc(F)c(OCCN4CCC(OC5CC(N6CCC(c7ccc8c9cnccc9n(C(F)F)c8c7)CC6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C41H43F3N6O6/c42-32-20-29-30(40(54)50(39(29)53)34-3-4-37(51)46-38(34)52)21-36(32)55-16-15-47-11-8-26(9-12-47)56-27-18-25(19-27)48-13-6-23(7-14-48)24-1-2-28-31-22-45-10-5-33(31)49(41(43)44)35(28)17-24/h1-2,5,10,17,20-23,25-27,34,41H,3-4,6-9,11-16,18-19H2,(H,46,51,52)
InChIKeyDWAXUTCXVSIUNV-UHFFFAOYSA-N
XLogP5.40
TPSA126.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.83
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The IUPAC name of 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione (CID 165371253) is 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione.
What is the SMILES notation for 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The canonical SMILES for 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is O=C1CCC(N2C(=O)c3cc(F)c(OCCN4CCC(OC5CC(N6CCC(c7ccc8c9cnccc9n(C(F)F)c8c7)CC6)C5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
The InChIKey is DWAXUTCXVSIUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N6O6/c42-32-20-29-30(40(54)50(39(29)53)34-3-4-37(51)46-38(34)52)21-36(32)55-16-15-47-11-8-26(9-12-47)56-27-18-25(19-27)48-13-6-23(7-14-48)24-1-2-28-31-22-45-10-5-33(31)49(41(43)44)35(28)17-24/h1-2,5,10,17,20-23,25-27,34,41H,3-4,6-9,11-16,18-19H2,(H,46,51,52).
What are the key properties of 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione?
5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione has a molecular weight of 772.83 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[3-[4-[5-(difluoromethyl)pyrido[4,3-b]indol-7-yl]piperidin-1-yl]cyclobutyl]oxypiperidin-1-yl]ethoxy]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 165371253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).