1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one

C22H40N2O4 — CID 70278541

IUPAC1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one
SMILESCCCOCCCC(CCN1CCC(=O)CC1)(OCCC)N1CCC(=O)CC1
InChIInChI=1S/C22H40N2O4/c1-3-17-27-19-5-10-22(28-18-4-2,24-14-8-21(26)9-15-24)11-16-23-12-6-20(25)7-13-23/h3-19H2,1-2H3
InChIKeyWSOOFANGGGTRPQ-UHFFFAOYSA-N
MW396.57 g/mol
LogP3.04
Rot. Bonds13

About 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one

1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one (PubChem CID 70278541) has the molecular formula C22H40N2O4 and a molecular weight of 396.57 g/mol. Its IUPAC name is 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one.

Molecular Properties

Compound Name1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one
PubChem CID70278541
Molecular FormulaC22H40N2O4
Molecular Weight396.57 g/mol
Exact Mass396.30
IUPAC Name1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one
SMILESCCCOCCCC(CCN1CCC(=O)CC1)(OCCC)N1CCC(=O)CC1
InChIInChI=1S/C22H40N2O4/c1-3-17-27-19-5-10-22(28-18-4-2,24-14-8-21(26)9-15-24)11-16-23-12-6-20(25)7-13-23/h3-19H2,1-2H3
InChIKeyWSOOFANGGGTRPQ-UHFFFAOYSA-N
XLogP3.04
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.57
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one?
The IUPAC name of 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one (CID 70278541) is 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one.
What is the SMILES notation for 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one?
The canonical SMILES for 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one is CCCOCCCC(CCN1CCC(=O)CC1)(OCCC)N1CCC(=O)CC1.
What is the InChIKey of 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one?
The InChIKey is WSOOFANGGGTRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4/c1-3-17-27-19-5-10-22(28-18-4-2,24-14-8-21(26)9-15-24)11-16-23-12-6-20(25)7-13-23/h3-19H2,1-2H3.
What are the key properties of 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one?
1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one has a molecular weight of 396.57 g/mol, XLogP of 3.04, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-oxopiperidin-1-yl)-3,6-dipropoxyhexyl]piperidin-4-one is sourced from PubChem (CID 70278541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).