5-[3-[3-[3-[3-[[5-(8,9-difluoro-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 134481322

IUPAC5-[3-[3-[3-[3-[[5-(8,9-difluoro-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
SMILESCn1c2ccncc2c2c(F)c(F)c(-c3ccc(OC4CC(OCCCOCCCOC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)nc3)cc21
InChIInChI=1S/C43H42F2N6O8/c1-49-33-10-11-46-21-32(33)38-35(49)19-30(39(44)40(38)45)24-4-9-37(47-20-24)59-27-17-26(18-27)57-14-2-12-56-13-3-15-58-28-22-50(23-28)25-5-6-29-31(16-25)43(55)51(42(29)54)34-7-8-36(52)48-41(34)53/h4-6,9-11,16,19-21,26-28,34H,2-3,7-8,12-15,17-18,22-23H2,1H3,(H,48,52,53)
InChIKeyHYVDCUWMDMHWAH-UHFFFAOYSA-N
MW808.84 g/mol
LogP5.10
Rot. Bonds15

About 5-[3-[3-[3-[3-[[5-(8,9-difluoro-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-[3-[3-[3-[[5-(8,9-difluoro-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 134481322) has the molecular formula C43H42F2N6O8 and a molecular weight of 808.84 g/mol. Its IUPAC name is 5-[3-[3-[3-[3-[[5-(8,9-difluoro-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-[3-[3-[3-[[5-(8,9-difluoro-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 CID134481322
Molecular FormulaC43H42F2N6O8
Molecular Weight808.84 g/mol
Exact Mass808.30
IUPAC Name5-[3-[3-[3-[3-[[5-(8,9-difluoro-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
SMILESCn1c2ccncc2c2c(F)c(F)c(-c3ccc(OC4CC(OCCCOCCCOC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)nc3)cc21
InChIInChI=1S/C43H42F2N6O8/c1-49-33-10-11-46-21-32(33)38-35(49)19-30(39(44)40(38)45)24-4-9-37(47-20-24)59-27-17-26(18-27)57-14-2-12-56-13-3-15-58-28-22-50(23-28)25-5-6-29-31(16-25)43(55)51(42(29)54)34-7-8-36(52)48-41(34)53/h4-6,9-11,16,19-21,26-28,34H,2-3,7-8,12-15,17-18,22-23H2,1H3,(H,48,52,53)
InChIKeyHYVDCUWMDMHWAH-UHFFFAOYSA-N
XLogP5.10
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 ≤ 55.10
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-[3-[3-[3-[[5-(8,9-difluoro-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-[3-[3-[3-[[5-(8,9-difluoro-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-[3-[3-[3-[[5-(8,9-difluoro-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 134481322) is 5-[3-[3-[3-[3-[[5-(8,9-difluoro-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-[3-[3-[3-[[5-(8,9-difluoro-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-[3-[3-[3-[[5-(8,9-difluoro-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 Cn1c2ccncc2c2c(F)c(F)c(-c3ccc(OC4CC(OCCCOCCCOC5CN(c6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)C5)C4)nc3)cc21.
What is the InChIKey of 5-[3-[3-[3-[3-[[5-(8,9-difluoro-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 HYVDCUWMDMHWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42F2N6O8/c1-49-33-10-11-46-21-32(33)38-35(49)19-30(39(44)40(38)45)24-4-9-37(47-20-24)59-27-17-26(18-27)57-14-2-12-56-13-3-15-58-28-22-50(23-28)25-5-6-29-31(16-25)43(55)51(42(29)54)34-7-8-36(52)48-41(34)53/h4-6,9-11,16,19-21,26-28,34H,2-3,7-8,12-15,17-18,22-23H2,1H3,(H,48,52,53).
What are the key properties of 5-[3-[3-[3-[3-[[5-(8,9-difluoro-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-[3-[3-[3-[[5-(8,9-difluoro-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 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-[3-[3-[[5-(8,9-difluoro-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 134481322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).