2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione

C46H46N6O6 — CID 167681743

IUPAC2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCC#CCCCN4CCC(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H46N6O6/c1-29-7-13-41(44(53)49-29)52-45(54)37-12-10-33(26-38(37)46(52)55)56-22-6-4-3-5-19-51-20-16-32(17-21-51)57-34-24-35(25-34)58-43-14-9-31(27-48-43)30-8-11-36-39-28-47-18-15-40(39)50(2)42(36)23-30/h8-12,14-15,18,23,26-28,32,34-35,41H,1,3,5,7,13,16-17,19-22,24-25H2,2H3,(H,49,53)
InChIKeyFWRKKXISDXCYGL-UHFFFAOYSA-N
MW778.91 g/mol
LogP6.43
Rot. Bonds11

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

2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione (PubChem CID 167681743) has the molecular formula C46H46N6O6 and a molecular weight of 778.91 g/mol. Its IUPAC name is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione
PubChem CID167681743
Molecular FormulaC46H46N6O6
Molecular Weight778.91 g/mol
Exact Mass778.35
IUPAC Name2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione
SMILESC=C1CCC(N2C(=O)c3ccc(OCC#CCCCN4CCC(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)CC4)cc3C2=O)C(=O)N1
InChIInChI=1S/C46H46N6O6/c1-29-7-13-41(44(53)49-29)52-45(54)37-12-10-33(26-38(37)46(52)55)56-22-6-4-3-5-19-51-20-16-32(17-21-51)57-34-24-35(25-34)58-43-14-9-31(27-48-43)30-8-11-36-39-28-47-18-15-40(39)50(2)42(36)23-30/h8-12,14-15,18,23,26-28,32,34-35,41H,1,3,5,7,13,16-17,19-22,24-25H2,2H3,(H,49,53)
InChIKeyFWRKKXISDXCYGL-UHFFFAOYSA-N
XLogP6.43
TPSA128.12 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.91
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione?
The IUPAC name of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione (CID 167681743) is 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione is C=C1CCC(N2C(=O)c3ccc(OCC#CCCCN4CCC(OC5CC(Oc6ccc(-c7ccc8c9cnccc9n(C)c8c7)cn6)C5)CC4)cc3C2=O)C(=O)N1.
What is the InChIKey of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione?
The InChIKey is FWRKKXISDXCYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46N6O6/c1-29-7-13-41(44(53)49-29)52-45(54)37-12-10-33(26-38(37)46(52)55)56-22-6-4-3-5-19-51-20-16-32(17-21-51)57-34-24-35(25-34)58-43-14-9-31(27-48-43)30-8-11-36-39-28-47-18-15-40(39)50(2)42(36)23-30/h8-12,14-15,18,23,26-28,32,34-35,41H,1,3,5,7,13,16-17,19-22,24-25H2,2H3,(H,49,53).
What are the key properties of 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione?
2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione has a molecular weight of 778.91 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylidene-2-oxopiperidin-3-yl)-5-[6-[4-[3-[[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]cyclobutyl]oxypiperidin-1-yl]hex-2-ynoxy]isoindole-1,3-dione is sourced from PubChem (CID 167681743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).