2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione

C20H15N3O4 — CID 142659019

IUPAC2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1c(NCc2ccncc2)c(=O)c1=O
InChIInChI=1S/C20H15N3O4/c24-17-15(16(18(17)25)22-11-12-5-8-21-9-6-12)7-10-23-19(26)13-3-1-2-4-14(13)20(23)27/h1-6,8-9,22H,7,10-11H2
InChIKeyQYNLGONTRHBGJE-UHFFFAOYSA-N
MW361.36 g/mol
LogP1.13
Rot. Bonds6

About 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione

2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 142659019) has the molecular formula C20H15N3O4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione
PubChem CID142659019
Molecular FormulaC20H15N3O4
Molecular Weight361.36 g/mol
Exact Mass361.11
IUPAC Name2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1c(NCc2ccncc2)c(=O)c1=O
InChIInChI=1S/C20H15N3O4/c24-17-15(16(18(17)25)22-11-12-5-8-21-9-6-12)7-10-23-19(26)13-3-1-2-4-14(13)20(23)27/h1-6,8-9,22H,7,10-11H2
InChIKeyQYNLGONTRHBGJE-UHFFFAOYSA-N
XLogP1.13
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione (CID 142659019) is 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1c(NCc2ccncc2)c(=O)c1=O.
What is the InChIKey of 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is QYNLGONTRHBGJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O4/c24-17-15(16(18(17)25)22-11-12-5-8-21-9-6-12)7-10-23-19(26)13-3-1-2-4-14(13)20(23)27/h1-6,8-9,22H,7,10-11H2.
What are the key properties of 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione?
2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 361.36 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,4-dioxo-2-(pyridin-4-ylmethylamino)cyclobuten-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 142659019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).