5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

C21H35N3O4 — CID 110201691

IUPAC5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)C2CCN(C(=O)C3CCOCC3)CC2)CCCCCCN1
InChIInChI=1S/C21H35N3O4/c25-19-7-14-23(11-4-2-1-3-10-22-19)20(26)17-5-12-24(13-6-17)21(27)18-8-15-28-16-9-18/h17-18H,1-16H2,(H,22,25)
InChIKeyZSWQQCQIZVRYQT-UHFFFAOYSA-N
MW393.53 g/mol
LogP1.56
Rot. Bonds2

About 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one

5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201691) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201691
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)C2CCN(C(=O)C3CCOCC3)CC2)CCCCCCN1
InChIInChI=1S/C21H35N3O4/c25-19-7-14-23(11-4-2-1-3-10-22-19)20(26)17-5-12-24(13-6-17)21(27)18-8-15-28-16-9-18/h17-18H,1-16H2,(H,22,25)
InChIKeyZSWQQCQIZVRYQT-UHFFFAOYSA-N
XLogP1.56
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201691) is 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is O=C1CCN(C(=O)C2CCN(C(=O)C3CCOCC3)CC2)CCCCCCN1.
What is the InChIKey of 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is ZSWQQCQIZVRYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4/c25-19-7-14-23(11-4-2-1-3-10-22-19)20(26)17-5-12-24(13-6-17)21(27)18-8-15-28-16-9-18/h17-18H,1-16H2,(H,22,25).
What are the key properties of 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one?
5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 393.53 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(oxane-4-carbonyl)piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).