5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid

C45H45F2N7O8 — CID 134481590

IUPAC5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCC(F)(F)CN5CC6(C5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)C4)nc3)cc21.O=CO
InChIInChI=1S/C44H43F2N7O6.CH2O2/c1-50-35-11-13-47-20-34(35)31-6-3-26(15-37(31)50)27-4-10-39(48-19-27)59-30-17-29(18-30)58-14-2-12-44(45,46)25-51-21-43(22-51)23-52(24-43)28-5-7-32-33(16-28)42(57)53(41(32)56)36-8-9-38(54)49-40(36)55;2-1-3/h3-7,10-11,13,15-16,19-20,29-30,36H,2,8-9,12,14,17-18,21-25H2,1H3,(H,49,54,55);1H,(H,2,3)
InChIKeyMCBSBIKNVWYXQK-UHFFFAOYSA-N
MW849.89 g/mol
LogP5.05
Rot. Bonds12

About 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid

5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid (PubChem CID 134481590) has the molecular formula C45H45F2N7O8 and a molecular weight of 849.89 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]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid.

Molecular Properties

Compound Name5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid
PubChem CID134481590
Molecular FormulaC45H45F2N7O8
Molecular Weight849.89 g/mol
Exact Mass849.33
IUPAC Name5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCC(F)(F)CN5CC6(C5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)C4)nc3)cc21.O=CO
InChIInChI=1S/C44H43F2N7O6.CH2O2/c1-50-35-11-13-47-20-34(35)31-6-3-26(15-37(31)50)27-4-10-39(48-19-27)59-30-17-29(18-30)58-14-2-12-44(45,46)25-51-21-43(22-51)23-52(24-43)28-5-7-32-33(16-28)42(57)53(41(32)56)36-8-9-38(54)49-40(36)55;2-1-3/h3-7,10-11,13,15-16,19-20,29-30,36H,2,8-9,12,14,17-18,21-25H2,1H3,(H,49,54,55);1H,(H,2,3)
InChIKeyMCBSBIKNVWYXQK-UHFFFAOYSA-N
XLogP5.05
TPSA176.50 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.89
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid 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]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
The IUPAC name of 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid (CID 134481590) is 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid.
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]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
The canonical SMILES for 5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OCCCC(F)(F)CN5CC6(C5)CN(c5ccc7c(c5)C(=O)N(C5CCC(=O)NC5=O)C7=O)C6)C4)nc3)cc21.O=CO.
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]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
The InChIKey is MCBSBIKNVWYXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43F2N7O6.CH2O2/c1-50-35-11-13-47-20-34(35)31-6-3-26(15-37(31)50)27-4-10-39(48-19-27)59-30-17-29(18-30)58-14-2-12-44(45,46)25-51-21-43(22-51)23-52(24-43)28-5-7-32-33(16-28)42(57)53(41(32)56)36-8-9-38(54)49-40(36)55;2-1-3/h3-7,10-11,13,15-16,19-20,29-30,36H,2,8-9,12,14,17-18,21-25H2,1H3,(H,49,54,55);1H,(H,2,3).
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]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid?
5-[6-[2,2-difluoro-5-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid has a molecular weight of 849.89 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 12 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]oxypentyl]-2,6-diazaspiro[3.3]heptan-2-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;formic acid is sourced from PubChem (CID 134481590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).