6-(1,4-diazepan-1-yl)-6-oxohexanoic acid

C11H20N2O3 — CID 61405469

IUPAC6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCCNCC1
InChIInChI=1S/C11H20N2O3/c14-10(4-1-2-5-11(15)16)13-8-3-6-12-7-9-13/h12H,1-9H2,(H,15,16)
InChIKeyXJEAFRGQRZOSDS-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.45
Rot. Bonds5

About 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid

6-(1,4-diazepan-1-yl)-6-oxohexanoic acid (PubChem CID 61405469) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid.

Molecular Properties

Compound Name6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
PubChem CID61405469
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name6-(1,4-diazepan-1-yl)-6-oxohexanoic acid
SMILESO=C(O)CCCCC(=O)N1CCCNCC1
InChIInChI=1S/C11H20N2O3/c14-10(4-1-2-5-11(15)16)13-8-3-6-12-7-9-13/h12H,1-9H2,(H,15,16)
InChIKeyXJEAFRGQRZOSDS-UHFFFAOYSA-N
XLogP0.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1,4-diazepan-1-yl)-5-hydroxypentan-1-one
CID 79199915
1,10-di(piperazin-1-yl)decane-1,10-dione
CID 19981244
1-(1,4-diazepan-1-yl)-5,5-dimethylhexan-1-one
CID 119418751
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
1-(1,4-diazepan-1-yl)-4-(methylamino)butan-1-one
CID 60842229
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
5-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 82848388
decanedioic acid;bis(piperidine)
CID 173189213
1-piperazin-1-ylpentadecan-1-one
CID 126705881
6-(4-methyl-1,4-diazepan-1-yl)-6-oxohexanoic acid
CID 43447207
4-(2-oxo-2-piperazin-1-ylethyl)sulfonylbutanoic acid
CID 82182894
bis(hexanedioic acid);piperazine
CID 159642331

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid?
The IUPAC name of 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid (CID 61405469) is 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid.
What is the SMILES notation for 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid?
The canonical SMILES for 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid is O=C(O)CCCCC(=O)N1CCCNCC1.
What is the InChIKey of 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid?
The InChIKey is XJEAFRGQRZOSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c14-10(4-1-2-5-11(15)16)13-8-3-6-12-7-9-13/h12H,1-9H2,(H,15,16).
What are the key properties of 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid?
6-(1,4-diazepan-1-yl)-6-oxohexanoic acid has a molecular weight of 228.29 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepan-1-yl)-6-oxohexanoic acid is sourced from PubChem (CID 61405469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).