2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione

C44H46N6O7 — CID 134481619

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)nc3)cc21
InChIInChI=1S/C44H46N6O7/c1-48-37-13-16-45-26-36(37)33-8-5-27(21-39(33)48)28-6-12-41(46-25-28)57-32-22-31(23-32)56-29-14-18-49(19-15-29)17-3-2-4-20-55-30-7-9-34-35(24-30)44(54)50(43(34)53)38-10-11-40(51)47-42(38)52/h5-9,12-13,16,21,24-26,29,31-32,38H,2-4,10-11,14-15,17-20,22-23H2,1H3,(H,47,51,52)
InChIKeyIRIKKSWWAPPVFG-UHFFFAOYSA-N
MW770.89 g/mol
LogP5.83
Rot. Bonds13

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

2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione (PubChem CID 134481619) has the molecular formula C44H46N6O7 and a molecular weight of 770.89 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione
PubChem CID134481619
Molecular FormulaC44H46N6O7
Molecular Weight770.89 g/mol
Exact Mass770.34
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione
SMILESCn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)nc3)cc21
InChIInChI=1S/C44H46N6O7/c1-48-37-13-16-45-26-36(37)33-8-5-27(21-39(33)48)28-6-12-41(46-25-28)57-32-22-31(23-32)56-29-14-18-49(19-15-29)17-3-2-4-20-55-30-7-9-34-35(24-30)44(54)50(43(34)53)38-10-11-40(51)47-42(38)52/h5-9,12-13,16,21,24-26,29,31-32,38H,2-4,10-11,14-15,17-20,22-23H2,1H3,(H,47,51,52)
InChIKeyIRIKKSWWAPPVFG-UHFFFAOYSA-N
XLogP5.83
TPSA145.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 55.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione (CID 134481619) is 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione is Cn1c2ccncc2c2ccc(-c3ccc(OC4CC(OC5CCN(CCCCCOc6ccc7c(c6)C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)C4)nc3)cc21.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione?
The InChIKey is IRIKKSWWAPPVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N6O7/c1-48-37-13-16-45-26-36(37)33-8-5-27(21-39(33)48)28-6-12-41(46-25-28)57-32-22-31(23-32)56-29-14-18-49(19-15-29)17-3-2-4-20-55-30-7-9-34-35(24-30)44(54)50(43(34)53)38-10-11-40(51)47-42(38)52/h5-9,12-13,16,21,24-26,29,31-32,38H,2-4,10-11,14-15,17-20,22-23H2,1H3,(H,47,51,52).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione has a molecular weight of 770.89 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[5-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]pentoxy]isoindole-1,3-dione is sourced from PubChem (CID 134481619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).