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

C42H78N6O4 — CID 90442260

IUPACmethyl 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
SMILESCCCN1CCC(CCCC2CCN(CCC(=O)NCCCNC(=O)CCN3CCC(CCCC4CCN(CCC(=O)OC)CC4)CC3)CC2)CC1
InChIInChI=1S/C42H78N6O4/c1-3-24-45-25-11-36(12-26-45)7-4-8-37-13-27-46(28-14-37)33-19-40(49)43-22-6-23-44-41(50)20-34-47-29-15-38(16-30-47)9-5-10-39-17-31-48(32-18-39)35-21-42(51)52-2/h36-39H,3-35H2,1-2H3,(H,43,49)(H,44,50)
InChIKeyCSZMGIQYSHJBOZ-UHFFFAOYSA-N
MW731.12 g/mol
LogP5.55
Rot. Bonds23

About 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

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 (PubChem CID 90442260) has the molecular formula C42H78N6O4 and a molecular weight of 731.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID90442260
Molecular FormulaC42H78N6O4
Molecular Weight731.12 g/mol
Exact Mass730.61
IUPAC Namemethyl 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
SMILESCCCN1CCC(CCCC2CCN(CCC(=O)NCCCNC(=O)CCN3CCC(CCCC4CCN(CCC(=O)OC)CC4)CC3)CC2)CC1
InChIInChI=1S/C42H78N6O4/c1-3-24-45-25-11-36(12-26-45)7-4-8-37-13-27-46(28-14-37)33-19-40(49)43-22-6-23-44-41(50)20-34-47-29-15-38(16-30-47)9-5-10-39-17-31-48(32-18-39)35-21-42(51)52-2/h36-39H,3-35H2,1-2H3,(H,43,49)(H,44,50)
InChIKeyCSZMGIQYSHJBOZ-UHFFFAOYSA-N
XLogP5.55
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.12
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN1CCC(CCCC2CCN(CCC(=O)NCCCNC(=O)CCN3CCC(CCCC4CCN(CCC(=O)OC)CC4)CC3)CC2)CC1.
What is the InChIKey of 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?
The InChIKey is CSZMGIQYSHJBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N6O4/c1-3-24-45-25-11-36(12-26-45)7-4-8-37-13-27-46(28-14-37)33-19-40(49)43-22-6-23-44-41(50)20-34-47-29-15-38(16-30-47)9-5-10-39-17-31-48(32-18-39)35-21-42(51)52-2/h36-39H,3-35H2,1-2H3,(H,43,49)(H,44,50).
What are the key properties of 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?
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 has a molecular weight of 731.12 g/mol, XLogP of 5.55, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90442260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).