2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione

C27H26N4O4 — CID 90413122

IUPAC2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCC(Oc2cc(N3CC4CC(C3)O4)cc3nccnc23)CC1
InChIInChI=1S/C27H26N4O4/c32-26-21-3-1-2-4-22(21)27(33)31(26)16-5-7-18(8-6-16)35-24-12-17(11-23-25(24)29-10-9-28-23)30-14-19-13-20(15-30)34-19/h1-4,9-12,16,18-20H,5-8,13-15H2
InChIKeyAYPPYTAGQANWFK-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.59
Rot. Bonds4

About 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione

2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione (PubChem CID 90413122) has the molecular formula C27H26N4O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione
PubChem CID90413122
Molecular FormulaC27H26N4O4
Molecular Weight470.53 g/mol
Exact Mass470.20
IUPAC Name2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1CCC(Oc2cc(N3CC4CC(C3)O4)cc3nccnc23)CC1
InChIInChI=1S/C27H26N4O4/c32-26-21-3-1-2-4-22(21)27(33)31(26)16-5-7-18(8-6-16)35-24-12-17(11-23-25(24)29-10-9-28-23)30-14-19-13-20(15-30)34-19/h1-4,9-12,16,18-20H,5-8,13-15H2
InChIKeyAYPPYTAGQANWFK-UHFFFAOYSA-N
XLogP3.59
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione (CID 90413122) is 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CCC(Oc2cc(N3CC4CC(C3)O4)cc3nccnc23)CC1.
What is the InChIKey of 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione?
The InChIKey is AYPPYTAGQANWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4/c32-26-21-3-1-2-4-22(21)27(33)31(26)16-5-7-18(8-6-16)35-24-12-17(11-23-25(24)29-10-9-28-23)30-14-19-13-20(15-30)34-19/h1-4,9-12,16,18-20H,5-8,13-15H2.
What are the key properties of 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione?
2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione has a molecular weight of 470.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)quinoxalin-5-yl]oxycyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 90413122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).