4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine

C28H48N6O6 — CID 134875668

IUPAC4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine
SMILESC(#CC(N1CCOCC1)(N1CCOCC1)N1CCOCC1)C(N1CCOCC1)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C28H48N6O6/c1(27(29-3-15-35-16-4-29,30-5-17-36-18-6-30)31-7-19-37-20-8-31)2-28(32-9-21-38-22-10-32,33-11-23-39-24-12-33)34-13-25-40-26-14-34/h3-26H2
InChIKeyFMTFDQFYWXVMNC-UHFFFAOYSA-N
MW564.73 g/mol
LogP-1.71
Rot. Bonds6

About 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine

4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine (PubChem CID 134875668) has the molecular formula C28H48N6O6 and a molecular weight of 564.73 g/mol. Its IUPAC name is 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine.

Molecular Properties

Compound Name4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine
PubChem CID134875668
Molecular FormulaC28H48N6O6
Molecular Weight564.73 g/mol
Exact Mass564.36
IUPAC Name4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine
SMILESC(#CC(N1CCOCC1)(N1CCOCC1)N1CCOCC1)C(N1CCOCC1)(N1CCOCC1)N1CCOCC1
InChIInChI=1S/C28H48N6O6/c1(27(29-3-15-35-16-4-29,30-5-17-36-18-6-30)31-7-19-37-20-8-31)2-28(32-9-21-38-22-10-32,33-11-23-39-24-12-33)34-13-25-40-26-14-34/h3-26H2
InChIKeyFMTFDQFYWXVMNC-UHFFFAOYSA-N
XLogP-1.71
TPSA74.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 5-1.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine?
The IUPAC name of 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine (CID 134875668) is 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine.
What is the SMILES notation for 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine?
The canonical SMILES for 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine is C(#CC(N1CCOCC1)(N1CCOCC1)N1CCOCC1)C(N1CCOCC1)(N1CCOCC1)N1CCOCC1.
What is the InChIKey of 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine?
The InChIKey is FMTFDQFYWXVMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N6O6/c1(27(29-3-15-35-16-4-29,30-5-17-36-18-6-30)31-7-19-37-20-8-31)2-28(32-9-21-38-22-10-32,33-11-23-39-24-12-33)34-13-25-40-26-14-34/h3-26H2.
What are the key properties of 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine?
4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine has a molecular weight of 564.73 g/mol, XLogP of -1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,4,4,4-pentamorpholin-4-ylbut-2-ynyl)morpholine is sourced from PubChem (CID 134875668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).