5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C45H44F2N6O7 — CID 134481298

IUPAC5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCC(F)(F)COC5CC6(C5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)C4)nc3)cc21
InChIInChI=1S/C45H44F2N6O7/c1-51-36-11-13-48-22-35(36)32-6-3-26(15-38(32)51)27-4-10-40(49-21-27)60-30-17-29(18-30)58-14-2-12-45(46,47)25-59-31-19-44(20-31)23-52(24-44)28-5-7-33-34(16-28)43(57)53(42(33)56)37-8-9-39(54)50-41(37)55/h3-7,10-11,13,15-16,21-22,29-31,37H,2,8-9,12,14,17-20,23-25H2,1H3,(H,50,54,55)
InChIKeySWTZUWOMRANUDP-UHFFFAOYSA-N
MW818.88 g/mol
LogP6.22
Rot. Bonds13

About 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 134481298) has the molecular formula C45H44F2N6O7 and a molecular weight of 818.88 g/mol. Its IUPAC name is 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID134481298
Molecular FormulaC45H44F2N6O7
Molecular Weight818.88 g/mol
Exact Mass818.32
IUPAC Name5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCC(F)(F)COC5CC6(C5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)C4)nc3)cc21
InChIInChI=1S/C45H44F2N6O7/c1-51-36-11-13-48-22-35(36)32-6-3-26(15-38(32)51)27-4-10-40(49-21-27)60-30-17-29(18-30)58-14-2-12-45(46,47)25-59-31-19-44(20-31)23-52(24-44)28-5-7-33-34(16-28)43(57)53(42(33)56)37-8-9-39(54)50-41(37)55/h3-7,10-11,13,15-16,21-22,29-31,37H,2,8-9,12,14,17-20,23-25H2,1H3,(H,50,54,55)
InChIKeySWTZUWOMRANUDP-UHFFFAOYSA-N
XLogP6.22
TPSA145.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.88
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-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-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 134481298) is 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCC(F)(F)COC5CC6(C5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)C4)nc3)cc21.
What is the InChIKey of 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is SWTZUWOMRANUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H44F2N6O7/c1-51-36-11-13-48-22-35(36)32-6-3-26(15-38(32)51)27-4-10-40(49-21-27)60-30-17-29(18-30)58-14-2-12-45(46,47)25-59-31-19-44(20-31)23-52(24-44)28-5-7-33-34(16-28)43(57)53(42(33)56)37-8-9-39(54)50-41(37)55/h3-7,10-11,13,15-16,21-22,29-31,37H,2,8-9,12,14,17-20,23-25H2,1H3,(H,50,54,55).
What are the key properties of 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 818.88 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentoxy]-2-azaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 134481298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).