3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C20H28N4O3 — CID 89004018

IUPAC3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCCN2CCCCO2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C20H28N4O3/c25-19-17(18(20(19)26)23-16-8-11-21-12-9-16)22-10-4-2-1-3-5-13-24-14-6-7-15-27-24/h8-9,11-12,22H,1-7,10,13-15H2,(H,21,23)
InChIKeyQWSDMBWFBGLYKZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.81
Rot. Bonds11

About 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 89004018) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID89004018
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCCN2CCCCO2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C20H28N4O3/c25-19-17(18(20(19)26)23-16-8-11-21-12-9-16)22-10-4-2-1-3-5-13-24-14-6-7-15-27-24/h8-9,11-12,22H,1-7,10,13-15H2,(H,21,23)
InChIKeyQWSDMBWFBGLYKZ-UHFFFAOYSA-N
XLogP2.81
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 89004018) is 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCCCCCCN2CCCCO2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is QWSDMBWFBGLYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c25-19-17(18(20(19)26)23-16-8-11-21-12-9-16)22-10-4-2-1-3-5-13-24-14-6-7-15-27-24/h8-9,11-12,22H,1-7,10,13-15H2,(H,21,23).
What are the key properties of 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 372.47 g/mol, XLogP of 2.81, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(oxazinan-2-yl)heptylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 89004018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).