methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate

C26H39N3O4 — CID 22386513

IUPACmethyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate
SMILESCCCCCCCN1CCN(CC(O)c2ccnc3ccc(OC)cc23)C(CC(=O)OC)C1
InChIInChI=1S/C26H39N3O4/c1-4-5-6-7-8-13-28-14-15-29(20(18-28)16-26(31)33-3)19-25(30)22-11-12-27-24-10-9-21(32-2)17-23(22)24/h9-12,17,20,25,30H,4-8,13-16,18-19H2,1-3H3
InChIKeyHQDZBBJSVLEIGA-UHFFFAOYSA-N
MW457.62 g/mol
LogP3.80
Rot. Bonds12

About methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate

methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate (PubChem CID 22386513) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate
PubChem CID22386513
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Namemethyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate
SMILESCCCCCCCN1CCN(CC(O)c2ccnc3ccc(OC)cc23)C(CC(=O)OC)C1
InChIInChI=1S/C26H39N3O4/c1-4-5-6-7-8-13-28-14-15-29(20(18-28)16-26(31)33-3)19-25(30)22-11-12-27-24-10-9-21(32-2)17-23(22)24/h9-12,17,20,25,30H,4-8,13-16,18-19H2,1-3H3
InChIKeyHQDZBBJSVLEIGA-UHFFFAOYSA-N
XLogP3.80
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672
2-[(1-heptylpiperidin-4-yl)amino]-1-(6-methoxyquinolin-4-yl)ethanol
CID 22255916
(3S,4R)-1-heptyl-4-[[(2R)-2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]amino]piperidine-3-carboxylic acid;tris(2,2,2-trifluoroacetic acid)
CID 173255851
2-[(3R,4R)-1-heptyl-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetonitrile
CID 57230362
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]acetic acid
CID 70173992
1-(6-methoxyquinolin-4-yl)-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanol
CID 22386516
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-methylsulfanylpropyl)piperidine-3-carboxylic acid
CID 70175897
(3R,4R)-1-(2-butylsulfanylethyl)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70176948
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-propylsulfanylpropyl)piperidin-3-yl]propanoic acid
CID 70176616
2-[(3R,4R)-1-(3-cyclobutylsulfanylpropyl)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 21347473
2-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methoxyphenyl)propyl]piperidin-3-yl]acetic acid
CID 70173812
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate (CID 22386513) is methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate is CCCCCCCN1CCN(CC(O)c2ccnc3ccc(OC)cc23)C(CC(=O)OC)C1.
What is the InChIKey of methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate?
The InChIKey is HQDZBBJSVLEIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-4-5-6-7-8-13-28-14-15-29(20(18-28)16-26(31)33-3)19-25(30)22-11-12-27-24-10-9-21(32-2)17-23(22)24/h9-12,17,20,25,30H,4-8,13-16,18-19H2,1-3H3.
What are the key properties of methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate?
methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate has a molecular weight of 457.62 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-heptyl-1-[2-hydroxy-2-(6-methoxyquinolin-4-yl)ethyl]piperazin-2-yl]acetate is sourced from PubChem (CID 22386513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).