3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide

C46H84N6O4 — CID 160821734

IUPAC3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide
SMILESCCC(=O)NCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1
InChIInChI=1S/C46H84N6O4/c1-2-45(55)48-26-8-27-49-46(56)25-38-52-34-21-42(22-35-52)12-7-11-41-19-32-51(33-20-41)37-24-44(54)14-5-3-4-13-43(53)23-36-50-30-17-40(18-31-50)10-6-9-39-15-28-47-29-16-39/h39-42,47H,2-38H2,1H3,(H,48,55)(H,49,56)
InChIKeyCJEADPJGLSXQPE-UHFFFAOYSA-N
MW785.22 g/mol
LogP6.75
Rot. Bonds28

About 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide

3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide (PubChem CID 160821734) has the molecular formula C46H84N6O4 and a molecular weight of 785.22 g/mol. Its IUPAC name is 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide.

Molecular Properties

Compound Name3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide
PubChem CID160821734
Molecular FormulaC46H84N6O4
Molecular Weight785.22 g/mol
Exact Mass784.66
IUPAC Name3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide
SMILESCCC(=O)NCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1
InChIInChI=1S/C46H84N6O4/c1-2-45(55)48-26-8-27-49-46(56)25-38-52-34-21-42(22-35-52)12-7-11-41-19-32-51(33-20-41)37-24-44(54)14-5-3-4-13-43(53)23-36-50-30-17-40(18-31-50)10-6-9-39-15-28-47-29-16-39/h39-42,47H,2-38H2,1H3,(H,48,55)(H,49,56)
InChIKeyCJEADPJGLSXQPE-UHFFFAOYSA-N
XLogP6.75
TPSA114.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.22
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide with MolForge

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Related Compounds

4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[2-(1-isopropyl-4-piperidinyl)ethyl]butanamide
CID 110195849
4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[3-(1-piperidinyl)propyl]butanamide
CID 110195856
4-[(1R,3AS,10AR,10BS)-2-Acetyldecahydro-1H,4H-pyrido[3,2,1-IJ][1,6]naphthyridin-1-YL]-N-[2-(1-ethyl-4-piperidinyl)ethyl]butanamide
CID 110195845
N,N,N',N'-tetrakis(2,2,6,6-tetramethylpiperidin-4-yl)decanediamide
CID 19834324
1-[4-[3-[1-[3-[4-[3-(1-Methylpiperidin-4-yl)propyl]piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
CID 90441081
Methyl 3-[4-[3-[1-[3-oxo-3-[3-[3-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]propanoylamino]propylamino]propyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
CID 90442260
(3S)-1-[(3R)-1-acetylpiperidine-3-carbonyl]-N-methylpiperidine-3-carboxamide;(3S)-N-methyl-1-[(3R)-1-methylpiperidine-3-carbonyl]piperidine-3-carboxamide
CID 91373160
Methyl 3-[4-[3-[1-[3-[3-[3-[4-[3-[1-(3-methoxy-3-oxopropyl)piperidin-4-yl]propyl]piperidin-1-yl]propanoylamino]propylamino]-3-oxopropyl]piperidin-4-yl]propyl]piperidin-1-yl]propanoate
CID 121306065
N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-6-oxoheptanamide
CID 129292847
N-[3-[4-[3-[1-[3-(methylamino)propyl]piperidin-4-yl]propyl]piperidin-1-yl]propyl]-8-oxononanamide
CID 129292848
3,3-Dimethyl-1-[4-[3-[1-[3-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
CID 132059289
3,3-Dimethyl-1-[4-[3-[1-[3-(4-piperidin-4-ylpiperidin-1-yl)propanoyl]piperidin-4-yl]propyl]piperidin-1-yl]butan-1-one
CID 132059291

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide?
The IUPAC name of 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide (CID 160821734) is 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide.
What is the SMILES notation for 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide?
The canonical SMILES for 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide is CCC(=O)NCCCNC(=O)CCN1CCC(CCCC2CCN(CCC(=O)CCCCCC(=O)CCN3CCC(CCCC4CCNCC4)CC3)CC2)CC1.
What is the InChIKey of 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide?
The InChIKey is CJEADPJGLSXQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N6O4/c1-2-45(55)48-26-8-27-49-46(56)25-38-52-34-21-42(22-35-52)12-7-11-41-19-32-51(33-20-41)37-24-44(54)14-5-3-4-13-43(53)23-36-50-30-17-40(18-31-50)10-6-9-39-15-28-47-29-16-39/h39-42,47H,2-38H2,1H3,(H,48,55)(H,49,56).
What are the key properties of 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide?
3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide has a molecular weight of 785.22 g/mol, XLogP of 6.75, 28 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[1-[3,9-dioxo-11-[4-(3-piperidin-4-ylpropyl)piperidin-1-yl]undecyl]piperidin-4-yl]propyl]piperidin-1-yl]-N-[3-(propanoylamino)propyl]propanamide is sourced from PubChem (CID 160821734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).