4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid

C34H53N3O6 — CID 44533994

IUPAC4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid
SMILESCCCCCCCN1CCC(CCCc2ccnc3ccc(OCCN4CCOCC4)cc23)[C@@H](CC)C1.O=C(O)C(=O)O
InChIInChI=1S/C32H51N3O2.C2H2O4/c1-3-5-6-7-8-17-35-18-15-28(27(4-2)26-35)10-9-11-29-14-16-33-32-13-12-30(25-31(29)32)37-24-21-34-19-22-36-23-20-34;3-1(4)2(5)6/h12-14,16,25,27-28H,3-11,15,17-24,26H2,1-2H3;(H,3,4)(H,5,6)/t27-,28?;/m0./s1
InChIKeyJOQYQXSEQSSGFV-BJSSTWLPSA-N
MW599.81 g/mol
LogP5.74
Rot. Bonds15

About 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid

4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid (PubChem CID 44533994) has the molecular formula C34H53N3O6 and a molecular weight of 599.81 g/mol. Its IUPAC name is 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid.

Molecular Properties

Compound Name4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid
PubChem CID44533994
Molecular FormulaC34H53N3O6
Molecular Weight599.81 g/mol
Exact Mass599.39
IUPAC Name4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid
SMILESCCCCCCCN1CCC(CCCc2ccnc3ccc(OCCN4CCOCC4)cc23)[C@@H](CC)C1.O=C(O)C(=O)O
InChIInChI=1S/C32H51N3O2.C2H2O4/c1-3-5-6-7-8-17-35-18-15-28(27(4-2)26-35)10-9-11-29-14-16-33-32-13-12-30(25-31(29)32)37-24-21-34-19-22-36-23-20-34;3-1(4)2(5)6/h12-14,16,25,27-28H,3-11,15,17-24,26H2,1-2H3;(H,3,4)(H,5,6)/t27-,28?;/m0./s1
InChIKeyJOQYQXSEQSSGFV-BJSSTWLPSA-N
XLogP5.74
TPSA112.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.81
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid?
The IUPAC name of 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid (CID 44533994) is 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid.
What is the SMILES notation for 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid?
The canonical SMILES for 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid is CCCCCCCN1CCC(CCCc2ccnc3ccc(OCCN4CCOCC4)cc23)[C@@H](CC)C1.O=C(O)C(=O)O.
What is the InChIKey of 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid?
The InChIKey is JOQYQXSEQSSGFV-BJSSTWLPSA-N. The full InChI is InChI=1S/C32H51N3O2.C2H2O4/c1-3-5-6-7-8-17-35-18-15-28(27(4-2)26-35)10-9-11-29-14-16-33-32-13-12-30(25-31(29)32)37-24-21-34-19-22-36-23-20-34;3-1(4)2(5)6/h12-14,16,25,27-28H,3-11,15,17-24,26H2,1-2H3;(H,3,4)(H,5,6)/t27-,28?;/m0./s1.
What are the key properties of 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid?
4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid has a molecular weight of 599.81 g/mol, XLogP of 5.74, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[3-[(3R,4R)-3-ethyl-1-heptylpiperidin-4-yl]propyl]quinolin-6-yl]oxyethyl]morpholine;oxalic acid is sourced from PubChem (CID 44533994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).