3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione

C17H22N4O4 — CID 53371133

IUPAC3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccncc2)c(NCC(O)CN2CCOCC2)c1=O
InChIInChI=1S/C17H22N4O4/c22-13(11-21-5-7-25-8-6-21)10-20-15-14(16(23)17(15)24)19-9-12-1-3-18-4-2-12/h1-4,13,19-20,22H,5-11H2
InChIKeyWMZUBDBXRJOIFX-UHFFFAOYSA-N
MW346.39 g/mol
LogP-0.61
Rot. Bonds8

About 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53371133) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53371133
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccncc2)c(NCC(O)CN2CCOCC2)c1=O
InChIInChI=1S/C17H22N4O4/c22-13(11-21-5-7-25-8-6-21)10-20-15-14(16(23)17(15)24)19-9-12-1-3-18-4-2-12/h1-4,13,19-20,22H,5-11H2
InChIKeyWMZUBDBXRJOIFX-UHFFFAOYSA-N
XLogP-0.61
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53371133) is 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccncc2)c(NCC(O)CN2CCOCC2)c1=O.
What is the InChIKey of 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is WMZUBDBXRJOIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c22-13(11-21-5-7-25-8-6-21)10-20-15-14(16(23)17(15)24)19-9-12-1-3-18-4-2-12/h1-4,13,19-20,22H,5-11H2.
What are the key properties of 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 346.39 g/mol, XLogP of -0.61, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-hydroxy-3-morpholin-4-ylpropyl)amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53371133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).