1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one

C56H100N6O9 — CID 159014559

IUPAC1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
SMILESO=C1CCCCCN1CCCCOCCCCN1CCCCCC1=O.O=C1CCCCCN1CCCOCCCN1CCCCCC1=O.O=C1CCCCN1CCCCOCCCCN1CCCCC1=O
InChIInChI=1S/C20H36N2O3.2C18H32N2O3/c23-19-11-3-1-5-13-21(19)15-7-9-17-25-18-10-8-16-22-14-6-2-4-12-20(22)24;21-17-9-1-3-11-19(17)13-5-7-15-23-16-8-6-14-20-12-4-2-10-18(20)22;21-17-9-3-1-5-11-19(17)13-7-15-23-16-8-14-20-12-6-2-4-10-18(20)22/h1-18H2;2*1-16H2
InChIKeyJSXQVOAYIMTSQH-UHFFFAOYSA-N
MW1001.45 g/mol
LogP8.55
Rot. Bonds28

About 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one

1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one (PubChem CID 159014559) has the molecular formula C56H100N6O9 and a molecular weight of 1001.45 g/mol. Its IUPAC name is 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one.

Molecular Properties

Compound Name1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
PubChem CID159014559
Molecular FormulaC56H100N6O9
Molecular Weight1001.45 g/mol
Exact Mass1000.76
IUPAC Name1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one
SMILESO=C1CCCCCN1CCCCOCCCCN1CCCCCC1=O.O=C1CCCCCN1CCCOCCCN1CCCCCC1=O.O=C1CCCCN1CCCCOCCCCN1CCCCC1=O
InChIInChI=1S/C20H36N2O3.2C18H32N2O3/c23-19-11-3-1-5-13-21(19)15-7-9-17-25-18-10-8-16-22-14-6-2-4-12-20(22)24;21-17-9-1-3-11-19(17)13-5-7-15-23-16-8-6-14-20-12-4-2-10-18(20)22;21-17-9-3-1-5-11-19(17)13-7-15-23-16-8-14-20-12-6-2-4-10-18(20)22/h1-18H2;2*1-16H2
InChIKeyJSXQVOAYIMTSQH-UHFFFAOYSA-N
XLogP8.55
TPSA149.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds28
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.45
LogP ≤ 58.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one with MolForge

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Related Compounds

1-[3-[4-(2-oxopiperidin-1-yl)butoxy]propyl]azepan-2-one
CID 67613855
1-[3-[4-(2-oxopyrrolidin-1-yl)butoxy]propyl]azepan-2-one
CID 67617639
1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]azepan-2-one
CID 67617562
1-[4-[3-(2-oxopyrrolidin-1-yl)propoxy]butyl]pyrrolidin-2-one
CID 67634239
1-[3-[2-(2-oxopyrrolidin-1-yl)ethoxy]propyl]azepan-2-one
CID 67625232
1-[4-[(2-oxopyrrolidin-1-yl)methoxy]butyl]azepan-2-one
CID 67979069
1-[(2-oxoazepan-1-yl)methoxymethyl]azepan-2-one;bis(1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one);1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one;1-[(2-oxopiperidin-1-yl)methoxymethyl]piperidin-2-one;1-[3-[3-(2-oxopiperidin-1-yl)propoxy]propyl]piperidin-2-one;1-[4-[4-(2-oxopyrrolidin-1-yl)butoxy]butyl]pyrrolidin-2-one;1-[4-[(2-oxopyrrolidin-1-yl)methoxy]butyl]pyrrolidin-2-one;1-[2-[(2-oxopyrrolidin-1-yl)methoxy]ethyl]pyrrolidin-2-one;1-[(2-oxopyrrolidin-1-yl)methoxymethyl]pyrrolidin-2-one;1-[3-[3-(2-oxopyrrolidin-1-yl)propoxy]propyl]pyrrolidin-2-one
CID 160575603
1-[4-[(2-oxopiperidin-1-yl)methoxy]butyl]piperidin-2-one
CID 57384624
1-(4-hydroxybutyl)azepan-2-one
CID 43509760
1-(6-bromohexyl)azepan-2-one
CID 71348361
1-(3-chloropropyl)azepan-2-one
CID 14811847
4-(2-oxoazepan-1-yl)butanamide
CID 90945049

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one?
The IUPAC name of 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one (CID 159014559) is 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one.
What is the SMILES notation for 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one?
The canonical SMILES for 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one is O=C1CCCCCN1CCCCOCCCCN1CCCCCC1=O.O=C1CCCCCN1CCCOCCCN1CCCCCC1=O.O=C1CCCCN1CCCCOCCCCN1CCCCC1=O.
What is the InChIKey of 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one?
The InChIKey is JSXQVOAYIMTSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O3.2C18H32N2O3/c23-19-11-3-1-5-13-21(19)15-7-9-17-25-18-10-8-16-22-14-6-2-4-12-20(22)24;21-17-9-1-3-11-19(17)13-5-7-15-23-16-8-6-14-20-12-4-2-10-18(20)22;21-17-9-3-1-5-11-19(17)13-7-15-23-16-8-14-20-12-6-2-4-10-18(20)22/h1-18H2;2*1-16H2.
What are the key properties of 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one?
1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one has a molecular weight of 1001.45 g/mol, XLogP of 8.55, 28 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-oxoazepan-1-yl)butoxy]butyl]azepan-2-one;1-[3-[3-(2-oxoazepan-1-yl)propoxy]propyl]azepan-2-one;1-[4-[4-(2-oxopiperidin-1-yl)butoxy]butyl]piperidin-2-one is sourced from PubChem (CID 159014559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).