methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate

C28H40N2O7 — CID 4657625

IUPACmethyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(C(=O)N3CCC(N4CCCCC4)CC3)OC(OCCOCCO)C2)cc1
InChIInChI=1S/C28H40N2O7/c1-34-28(33)22-7-5-21(6-8-22)23-19-25(37-26(20-23)36-18-17-35-16-15-31)27(32)30-13-9-24(10-14-30)29-11-3-2-4-12-29/h5-8,19,23-24,26,31H,2-4,9-18,20H2,1H3
InChIKeyVNYZTUMFTKTTEK-UHFFFAOYSA-N
MW516.64 g/mol
LogP2.69
Rot. Bonds10

About methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate

methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (PubChem CID 4657625) has the molecular formula C28H40N2O7 and a molecular weight of 516.64 g/mol. Its IUPAC name is methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
PubChem CID4657625
Molecular FormulaC28H40N2O7
Molecular Weight516.64 g/mol
Exact Mass516.28
IUPAC Namemethyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C=C(C(=O)N3CCC(N4CCCCC4)CC3)OC(OCCOCCO)C2)cc1
InChIInChI=1S/C28H40N2O7/c1-34-28(33)22-7-5-21(6-8-22)23-19-25(37-26(20-23)36-18-17-35-16-15-31)27(32)30-13-9-24(10-14-30)29-11-3-2-4-12-29/h5-8,19,23-24,26,31H,2-4,9-18,20H2,1H3
InChIKeyVNYZTUMFTKTTEK-UHFFFAOYSA-N
XLogP2.69
TPSA97.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,4R)-4-(9H-fluoren-1-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 6668209
methyl 4-[6-(azocane-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 5101174
methyl 4-[(2R,4R)-2-(4-hydroxybutoxy)-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6669574
[(2S,4S)-4-(4-bromophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 23986437
[(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
CID 6672230
[4-(1,3-benzodioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 3290615
methyl 4-[(2S,4S)-6-(2-bicyclo[2.2.1]heptanylcarbamoyl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6670341
3-[1-[(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 6668989
N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2S,4S)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide
CID 23986402
methyl 4-[(2S,4S)-6-(cyclopentylcarbamoyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 23818434
N-(2-hydroxyethyl)-4-methoxy-N-[2-[[(2R,4R)-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-4-thiophen-3-yl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]benzenesulfonamide
CID 6668224
methyl 4-[(2S,4S)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6668558

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The IUPAC name of methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate (CID 4657625) is methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is COC(=O)c1ccc(C2C=C(C(=O)N3CCC(N4CCCCC4)CC3)OC(OCCOCCO)C2)cc1.
What is the InChIKey of methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
The InChIKey is VNYZTUMFTKTTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O7/c1-34-28(33)22-7-5-21(6-8-22)23-19-25(37-26(20-23)36-18-17-35-16-15-31)27(32)30-13-9-24(10-14-30)29-11-3-2-4-12-29/h5-8,19,23-24,26,31H,2-4,9-18,20H2,1H3.
What are the key properties of methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate?
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate has a molecular weight of 516.64 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]-6-(4-piperidin-1-ylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyran-4-yl]benzoate is sourced from PubChem (CID 4657625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).