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

C33H54ClN3O — CID 44534002

IUPAC4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride
SMILESCCCCCCCN1CCC(CCCc2ccnc3ccc(OCCC4CCNCC4)cc23)[C@@H](CC)C1.Cl
InChIInChI=1S/C33H53N3O.ClH/c1-3-5-6-7-8-22-36-23-17-29(28(4-2)26-36)10-9-11-30-16-21-35-33-13-12-31(25-32(30)33)37-24-18-27-14-19-34-20-15-27;/h12-13,16,21,25,27-29,34H,3-11,14-15,17-20,22-24,26H2,1-2H3;1H/t28-,29?;/m0./s1
InChIKeyHLXVUOGXODPCSR-MKSHZDIXSA-N
MW544.27 g/mol
LogP8.07
Rot. Bonds15

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

4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride (PubChem CID 44534002) has the molecular formula C33H54ClN3O and a molecular weight of 544.27 g/mol. Its IUPAC name is 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride.

Molecular Properties

Compound Name4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride
PubChem CID44534002
Molecular FormulaC33H54ClN3O
Molecular Weight544.27 g/mol
Exact Mass543.40
IUPAC Name4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride
SMILESCCCCCCCN1CCC(CCCc2ccnc3ccc(OCCC4CCNCC4)cc23)[C@@H](CC)C1.Cl
InChIInChI=1S/C33H53N3O.ClH/c1-3-5-6-7-8-22-36-23-17-29(28(4-2)26-36)10-9-11-30-16-21-35-33-13-12-31(25-32(30)33)37-24-18-27-14-19-34-20-15-27;/h12-13,16,21,25,27-29,34H,3-11,14-15,17-20,22-24,26H2,1-2H3;1H/t28-,29?;/m0./s1
InChIKeyHLXVUOGXODPCSR-MKSHZDIXSA-N
XLogP8.07
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.27
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-piperidin-4-ylethoxy)quinoline;hydrochloride?
The IUPAC name of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride (CID 44534002) is 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride.
What is the SMILES notation for 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride?
The canonical SMILES for 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride is CCCCCCCN1CCC(CCCc2ccnc3ccc(OCCC4CCNCC4)cc23)[C@@H](CC)C1.Cl.
What is the InChIKey of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride?
The InChIKey is HLXVUOGXODPCSR-MKSHZDIXSA-N. The full InChI is InChI=1S/C33H53N3O.ClH/c1-3-5-6-7-8-22-36-23-17-29(28(4-2)26-36)10-9-11-30-16-21-35-33-13-12-31(25-32(30)33)37-24-18-27-14-19-34-20-15-27;/h12-13,16,21,25,27-29,34H,3-11,14-15,17-20,22-24,26H2,1-2H3;1H/t28-,29?;/m0./s1.
What are the key properties of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride?
4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(2-piperidin-4-ylethoxy)quinoline;hydrochloride has a molecular weight of 544.27 g/mol, XLogP of 8.07, 15 rotatable bonds, 1 hydrogen bond donors, and 4 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-piperidin-4-ylethoxy)quinoline;hydrochloride is sourced from PubChem (CID 44534002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).