1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one

C34H65N3O3 — CID 157452665

IUPAC1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one
SMILESCCCN1CCC(CCCC2CCN(CCCCCN3CCC(CCC(=O)CCOCCOC)CC3)CC2)CC1
InChIInChI=1S/C34H65N3O3/c1-3-19-35-22-12-31(13-23-35)8-7-9-32-14-24-36(25-15-32)20-5-4-6-21-37-26-16-33(17-27-37)10-11-34(38)18-28-40-30-29-39-2/h31-33H,3-30H2,1-2H3
InChIKeyVDPRFQXQOUXUCX-UHFFFAOYSA-N
MW563.91 g/mol
LogP6.28
Rot. Bonds21

About 1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one

1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one (PubChem CID 157452665) has the molecular formula C34H65N3O3 and a molecular weight of 563.91 g/mol. Its IUPAC name is 1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one.

Molecular Properties

Compound Name1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one
PubChem CID157452665
Molecular FormulaC34H65N3O3
Molecular Weight563.91 g/mol
Exact Mass563.50
IUPAC Name1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one
SMILESCCCN1CCC(CCCC2CCN(CCCCCN3CCC(CCC(=O)CCOCCOC)CC3)CC2)CC1
InChIInChI=1S/C34H65N3O3/c1-3-19-35-22-12-31(13-23-35)8-7-9-32-14-24-36(25-15-32)20-5-4-6-21-37-26-16-33(17-27-37)10-11-34(38)18-28-40-30-29-39-2/h31-33H,3-30H2,1-2H3
InChIKeyVDPRFQXQOUXUCX-UHFFFAOYSA-N
XLogP6.28
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.91
LogP ≤ 56.28
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-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one?
The IUPAC name of 1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one (CID 157452665) is 1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one.
What is the SMILES notation for 1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one?
The canonical SMILES for 1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one is CCCN1CCC(CCCC2CCN(CCCCCN3CCC(CCC(=O)CCOCCOC)CC3)CC2)CC1.
What is the InChIKey of 1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one?
The InChIKey is VDPRFQXQOUXUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H65N3O3/c1-3-19-35-22-12-31(13-23-35)8-7-9-32-14-24-36(25-15-32)20-5-4-6-21-37-26-16-33(17-27-37)10-11-34(38)18-28-40-30-29-39-2/h31-33H,3-30H2,1-2H3.
What are the key properties of 1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one?
1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one has a molecular weight of 563.91 g/mol, XLogP of 6.28, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxy)-5-[1-[5-[4-[3-(1-propylpiperidin-4-yl)propyl]piperidin-1-yl]pentyl]piperidin-4-yl]pentan-3-one is sourced from PubChem (CID 157452665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).