5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C43H42F2N6O8 — CID 134481315

IUPAC5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCC(F)(F)COC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)nc3)cc21
InChIInChI=1S/C43H42F2N6O8/c1-49-35-11-12-46-20-34(35)31-6-3-25(15-37(31)49)26-4-10-39(47-19-26)59-29-17-28(18-29)57-14-2-13-56-23-43(44,45)24-58-30-21-50(22-30)27-5-7-32-33(16-27)42(55)51(41(32)54)36-8-9-38(52)48-40(36)53/h3-7,10-12,15-16,19-20,28-30,36H,2,8-9,13-14,17-18,21-24H2,1H3,(H,48,52,53)
InChIKeyUSPHFVLALAGYBH-UHFFFAOYSA-N
MW808.84 g/mol
LogP5.06
Rot. Bonds15

About 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 134481315) has the molecular formula C43H42F2N6O8 and a molecular weight of 808.84 g/mol. Its IUPAC name is 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID134481315
Molecular FormulaC43H42F2N6O8
Molecular Weight808.84 g/mol
Exact Mass808.30
IUPAC Name5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCC(F)(F)COC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)nc3)cc21
InChIInChI=1S/C43H42F2N6O8/c1-49-35-11-12-46-20-34(35)31-6-3-25(15-37(31)49)26-4-10-39(47-19-26)59-29-17-28(18-29)57-14-2-13-56-23-43(44,45)24-58-30-21-50(22-30)27-5-7-32-33(16-27)42(55)51(41(32)54)36-8-9-38(52)48-40(36)53/h3-7,10-12,15-16,19-20,28-30,36H,2,8-9,13-14,17-18,21-24H2,1H3,(H,48,52,53)
InChIKeyUSPHFVLALAGYBH-UHFFFAOYSA-N
XLogP5.06
TPSA154.42 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.84
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 134481315) is 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCOCC(F)(F)COC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)nc3)cc21.
What is the InChIKey of 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is USPHFVLALAGYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F2N6O8/c1-49-35-11-12-46-20-34(35)31-6-3-25(15-37(31)49)26-4-10-39(47-19-26)59-29-17-28(18-29)57-14-2-13-56-23-43(44,45)24-58-30-21-50(22-30)27-5-7-32-33(16-27)42(55)51(41(32)54)36-8-9-38(52)48-40(36)53/h3-7,10-12,15-16,19-20,28-30,36H,2,8-9,13-14,17-18,21-24H2,1H3,(H,48,52,53).
What are the key properties of 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 808.84 g/mol, XLogP of 5.06, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,2-difluoro-3-[3-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypropoxy]propoxy]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 134481315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).