4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride

C32H53ClN4O — CID 44533998

IUPAC4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride
SMILESCCCCCCCN1CCC(CCCc2ccnc3ccc(OCCN4CCNCC4)cc23)[C@@H](CC)C1.Cl
InChIInChI=1S/C32H52N4O.ClH/c1-3-5-6-7-8-19-36-20-15-28(27(4-2)26-36)10-9-11-29-14-16-34-32-13-12-30(25-31(29)32)37-24-23-35-21-17-33-18-22-35;/h12-14,16,25,27-28,33H,3-11,15,17-24,26H2,1-2H3;1H/t27-,28?;/m0./s1
InChIKeyVTXDOBQCLARQIQ-BJSSTWLPSA-N
MW545.26 g/mol
LogP6.58
Rot. Bonds15

About 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride

4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride (PubChem CID 44533998) has the molecular formula C32H53ClN4O and a molecular weight of 545.26 g/mol. Its IUPAC name is 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride.

Molecular Properties

Compound Name4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride
PubChem CID44533998
Molecular FormulaC32H53ClN4O
Molecular Weight545.26 g/mol
Exact Mass544.39
IUPAC Name4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride
SMILESCCCCCCCN1CCC(CCCc2ccnc3ccc(OCCN4CCNCC4)cc23)[C@@H](CC)C1.Cl
InChIInChI=1S/C32H52N4O.ClH/c1-3-5-6-7-8-19-36-20-15-28(27(4-2)26-36)10-9-11-29-14-16-34-32-13-12-30(25-31(29)32)37-24-23-35-21-17-33-18-22-35;/h12-14,16,25,27-28,33H,3-11,15,17-24,26H2,1-2H3;1H/t27-,28?;/m0./s1
InChIKeyVTXDOBQCLARQIQ-BJSSTWLPSA-N
XLogP6.58
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.26
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride?
The IUPAC name of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride (CID 44533998) is 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride.
What is the SMILES notation for 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride?
The canonical SMILES for 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride is CCCCCCCN1CCC(CCCc2ccnc3ccc(OCCN4CCNCC4)cc23)[C@@H](CC)C1.Cl.
What is the InChIKey of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride?
The InChIKey is VTXDOBQCLARQIQ-BJSSTWLPSA-N. The full InChI is InChI=1S/C32H52N4O.ClH/c1-3-5-6-7-8-19-36-20-15-28(27(4-2)26-36)10-9-11-29-14-16-34-32-13-12-30(25-31(29)32)37-24-23-35-21-17-33-18-22-35;/h12-14,16,25,27-28,33H,3-11,15,17-24,26H2,1-2H3;1H/t27-,28?;/m0./s1.
What are the key properties of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride?
4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride has a molecular weight of 545.26 g/mol, XLogP of 6.58, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperazin-1-ylethoxy)quinoline;hydrochloride is sourced from PubChem (CID 44533998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).