3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate

C33H62N2O4 — CID 123904684

IUPAC3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
SMILESCCC(C)(C)CCOC(=O)CCN1CCC(CCCC2CCN(CCC(=O)OCCC(C)(C)CC)CC2)CC1
InChIInChI=1S/C33H62N2O4/c1-7-32(3,4)18-26-38-30(36)16-24-34-20-12-28(13-21-34)10-9-11-29-14-22-35(23-15-29)25-17-31(37)39-27-19-33(5,6)8-2/h28-29H,7-27H2,1-6H3
InChIKeyQSANWWIBTUILED-UHFFFAOYSA-N
MW550.87 g/mol
LogP7.10
Rot. Bonds18

About 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate

3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate (PubChem CID 123904684) has the molecular formula C33H62N2O4 and a molecular weight of 550.87 g/mol. Its IUPAC name is 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Name3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
PubChem CID123904684
Molecular FormulaC33H62N2O4
Molecular Weight550.87 g/mol
Exact Mass550.47
IUPAC Name3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
SMILESCCC(C)(C)CCOC(=O)CCN1CCC(CCCC2CCN(CCC(=O)OCCC(C)(C)CC)CC2)CC1
InChIInChI=1S/C33H62N2O4/c1-7-32(3,4)18-26-38-30(36)16-24-34-20-12-28(13-21-34)10-9-11-29-14-22-35(23-15-29)25-17-31(37)39-27-19-33(5,6)8-2/h28-29H,7-27H2,1-6H3
InChIKeyQSANWWIBTUILED-UHFFFAOYSA-N
XLogP7.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate with MolForge

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Related Compounds

hexyl 3-[4-[3-[1-[3-(5,5-dimethylhexoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate;methanamine
CID 143945098
2-[2-[2-[2-[3-[4-[3-(1-methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyloxy]ethoxy]ethoxy]ethoxy]ethyl butanoate
CID 176880500
2-[2-(2-propanoyloxyethoxy)propan-2-yloxy]ethyl 3-[4-[3-(1-ethylpiperidin-4-yl)propyl]piperidin-1-yl]propanoate
CID 66800465
butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 110891559
2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
CID 173358010
4-[4-[3-[1-(3-oxobutyl)piperidin-4-yl]propyl]piperidin-1-yl]butan-2-one
CID 59793355
ethyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 43365504
2-[4-(3,3-dimethylpentyl)piperidin-1-yl]ethanol
CID 134256232
ethyl 3-(1-propylpiperidin-4-yl)propanoate
CID 125041797
tert-butyl 3-[4-(2-hydroxyethyl)piperidin-1-yl]propanoate
CID 70085519
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
3-methylbutyl 3-[4-[3-[1-[3-(3,3-dimethylbutoxy)-3-oxopropyl]azepan-4-yl]cyclobutyl]azepan-1-yl]propanoate
CID 66694292

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate?
The IUPAC name of 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate (CID 123904684) is 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate.
What is the SMILES notation for 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate?
The canonical SMILES for 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate is CCC(C)(C)CCOC(=O)CCN1CCC(CCCC2CCN(CCC(=O)OCCC(C)(C)CC)CC2)CC1.
What is the InChIKey of 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate?
The InChIKey is QSANWWIBTUILED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N2O4/c1-7-32(3,4)18-26-38-30(36)16-24-34-20-12-28(13-21-34)10-9-11-29-14-22-35(23-15-29)25-17-31(37)39-27-19-33(5,6)8-2/h28-29H,7-27H2,1-6H3.
What are the key properties of 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate?
3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate has a molecular weight of 550.87 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpentyl 3-[4-[3-[1-[3-(3,3-dimethylpentoxy)-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 123904684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).