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

C32H52ClN3O — CID 44533996

IUPAC4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride
SMILESCCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OCC4CCCNC4)cc23)[C@@H](CC)C1.Cl
InChIInChI=1S/C32H51N3O.ClH/c1-3-5-6-7-8-20-35-21-17-28(27(4-2)24-35)12-9-13-29-16-19-34-32-15-14-30(22-31(29)32)36-25-26-11-10-18-33-23-26;/h14-16,19,22,26-28,33H,3-13,17-18,20-21,23-25H2,1-2H3;1H/t26?,27-,28+;/m0./s1
InChIKeyXRYLAHHWXPDTHD-WBTWIXHZSA-N
MW530.24 g/mol
LogP7.68
Rot. Bonds14

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

4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride (PubChem CID 44533996) has the molecular formula C32H52ClN3O and a molecular weight of 530.24 g/mol. Its IUPAC name is 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride.

Molecular Properties

Compound Name4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride
PubChem CID44533996
Molecular FormulaC32H52ClN3O
Molecular Weight530.24 g/mol
Exact Mass529.38
IUPAC Name4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride
SMILESCCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OCC4CCCNC4)cc23)[C@@H](CC)C1.Cl
InChIInChI=1S/C32H51N3O.ClH/c1-3-5-6-7-8-20-35-21-17-28(27(4-2)24-35)12-9-13-29-16-19-34-32-15-14-30(22-31(29)32)36-25-26-11-10-18-33-23-26;/h14-16,19,22,26-28,33H,3-13,17-18,20-21,23-25H2,1-2H3;1H/t26?,27-,28+;/m0./s1
InChIKeyXRYLAHHWXPDTHD-WBTWIXHZSA-N
XLogP7.68
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.24
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride with MolForge

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Related Compounds

6-methoxy-4-(3-piperidin-3-ylpropyl)quinoline
CID 12799878
3-[(3R,4R)-1-[3-(4-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172756
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(2-methylphenyl)propyl]piperidin-3-yl]acetic acid
CID 70175075
3-[(3R,4R)-1-[3-(furan-2-yl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70172740
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-2-ylpropyl)piperidin-3-yl]acetic acid
CID 70172735
2-[(3R,4R)-1-[4-(4-fluorophenyl)butyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175251
3-[(3R,4R)-1-[3-(3-methoxyphenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 70174637
3-[1-(3-cyclopentylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453246
3-[1-(3-cyclohexylsulfanylpropyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22454390
3-[1-(2-cyclopentylsulfanylethyl)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]propanoic acid
CID 22453868
2-[(3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347710
2-[(3R,4R)-1-[3-(3-chlorophenyl)propyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70172549

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride?
The IUPAC name of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride (CID 44533996) is 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride.
What is the SMILES notation for 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride?
The canonical SMILES for 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride is CCCCCCCN1CC[C@@H](CCCc2ccnc3ccc(OCC4CCCNC4)cc23)[C@@H](CC)C1.Cl.
What is the InChIKey of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride?
The InChIKey is XRYLAHHWXPDTHD-WBTWIXHZSA-N. The full InChI is InChI=1S/C32H51N3O.ClH/c1-3-5-6-7-8-20-35-21-17-28(27(4-2)24-35)12-9-13-29-16-19-34-32-15-14-30(22-31(29)32)36-25-26-11-10-18-33-23-26;/h14-16,19,22,26-28,33H,3-13,17-18,20-21,23-25H2,1-2H3;1H/t26?,27-,28+;/m0./s1.
What are the key properties of 4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride?
4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]-6-(piperidin-3-ylmethoxy)quinoline;hydrochloride has a molecular weight of 530.24 g/mol, XLogP of 7.68, 14 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-(piperidin-3-ylmethoxy)quinoline;hydrochloride is sourced from PubChem (CID 44533996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).