3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione

C39H42N6O8 — CID 134481486

IUPAC3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCCOCCOCCOCCOCCOc4ccc(-c5ccc6c(c5)[nH]c5ccncc56)cn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C39H42N6O8/c46-36-8-7-35(38(47)44-36)45-25-31-29(39(45)48)2-1-3-32(31)41-12-13-49-14-15-50-16-17-51-18-19-52-20-21-53-37-9-5-27(23-42-37)26-4-6-28-30-24-40-11-10-33(30)43-34(28)22-26/h1-6,9-11,22-24,35,41,43H,7-8,12-21,25H2,(H,44,46,47)
InChIKeyVVVZSTLYYAJFAT-UHFFFAOYSA-N
MW722.80 g/mol
LogP4.10
Rot. Bonds19

About 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 134481486) has the molecular formula C39H42N6O8 and a molecular weight of 722.80 g/mol. Its IUPAC name is 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID134481486
Molecular FormulaC39H42N6O8
Molecular Weight722.80 g/mol
Exact Mass722.31
IUPAC Name3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(NCCOCCOCCOCCOCCOc4ccc(-c5ccc6c(c5)[nH]c5ccncc56)cn4)cccc3C2=O)C(=O)N1
InChIInChI=1S/C39H42N6O8/c46-36-8-7-35(38(47)44-36)45-25-31-29(39(45)48)2-1-3-32(31)41-12-13-49-14-15-50-16-17-51-18-19-52-20-21-53-37-9-5-27(23-42-37)26-4-6-28-30-24-40-11-10-33(30)43-34(28)22-26/h1-6,9-11,22-24,35,41,43H,7-8,12-21,25H2,(H,44,46,47)
InChIKeyVVVZSTLYYAJFAT-UHFFFAOYSA-N
XLogP4.10
TPSA166.23 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'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 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione (CID 134481486) is 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(NCCOCCOCCOCCOCCOc4ccc(-c5ccc6c(c5)[nH]c5ccncc56)cn4)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VVVZSTLYYAJFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O8/c46-36-8-7-35(38(47)44-36)45-25-31-29(39(45)48)2-1-3-32(31)41-12-13-49-14-15-50-16-17-51-18-19-52-20-21-53-37-9-5-27(23-42-37)26-4-6-28-30-24-40-11-10-33(30)43-34(28)22-26/h1-6,9-11,22-24,35,41,43H,7-8,12-21,25H2,(H,44,46,47).
What are the key properties of 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 722.80 g/mol, XLogP of 4.10, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-[2-[2-[2-[2-[2-[[5-(5H-pyrido[4,3-b]indol-7-yl)-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 134481486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).