3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

C20H28N4O5S — CID 88876300

IUPAC3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCCS(=O)(=O)N2CCOCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C20H28N4O5S/c25-19-17(18(20(19)26)23-16-6-9-21-10-7-16)22-8-4-2-1-3-5-15-30(27,28)24-11-13-29-14-12-24/h6-7,9-10,22H,1-5,8,11-15H2,(H,21,23)
InChIKeyYJCCGVALKXSUHN-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.45
Rot. Bonds12

About 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione

3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 88876300) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID88876300
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCCCCCCCS(=O)(=O)N2CCOCC2)c(Nc2ccncc2)c1=O
InChIInChI=1S/C20H28N4O5S/c25-19-17(18(20(19)26)23-16-6-9-21-10-7-16)22-8-4-2-1-3-5-15-30(27,28)24-11-13-29-14-12-24/h6-7,9-10,22H,1-5,8,11-15H2,(H,21,23)
InChIKeyYJCCGVALKXSUHN-UHFFFAOYSA-N
XLogP1.45
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

3-(pyridin-4-ylamino)-4-(6-pyrrolidin-1-ylsulfonylhexylamino)cyclobut-3-ene-1,2-dione
CID 44555596
6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-N-(2-morpholin-4-ylethyl)-N-(3-morpholin-4-ylpropyl)hexane-1-sulfonamide
CID 44555785
N-(2-cyclohexylethyl)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555937
3-[5-(cyclohexylmethoxymethylsulfonyl)pentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 159790418
2-[cyclohexyl-[6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]-2-morpholin-4-yloxyhexyl]sulfonylamino]oxy-2-oxoacetic acid
CID 118000635
3-[6-[4-(2-morpholin-4-ylethoxy)phenoxy]hexylamino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 11533318
N-benzyl-N-(cyclohexylmethoxy)-6-[[3,4-dioxo-2-(pyridin-4-ylamino)cyclobuten-1-yl]amino]hexane-1-sulfonamide
CID 44555889
3-[2-(4-iodophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659932
3-[5-(4-chlorocyclohexa-2,4-dien-1-yl)oxypentylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 70971765
3-(oxolan-2-ylmethylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 25205594
3-[6-[(cyclohexylamino)-ethoxyphosphoryl]hexylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 44556140
3-(pyridin-4-ylamino)-4-[2-(1,3-thiazol-2-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 87660164

Frequently Asked Questions

What is the IUPAC name of 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 88876300) is 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCCCCCCCS(=O)(=O)N2CCOCC2)c(Nc2ccncc2)c1=O.
What is the InChIKey of 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is YJCCGVALKXSUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c25-19-17(18(20(19)26)23-16-6-9-21-10-7-16)22-8-4-2-1-3-5-15-30(27,28)24-11-13-29-14-12-24/h6-7,9-10,22H,1-5,8,11-15H2,(H,21,23).
What are the key properties of 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 436.53 g/mol, XLogP of 1.45, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-morpholin-4-ylsulfonylheptylamino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 88876300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).