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

C28H33N3O6 — CID 6668989

IUPAC3-[1-[(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(C1=C[C@H](c2ccccc2)C[C@H](OCCOCCO)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C28H33N3O6/c32-14-15-35-16-17-36-26-19-21(20-6-2-1-3-7-20)18-25(37-26)27(33)30-12-10-22(11-13-30)31-24-9-5-4-8-23(24)29-28(31)34/h1-9,18,21-22,26,32H,10-17,19H2,(H,29,34)/t21-,26+/m0/s1
InChIKeySTEXPUWJIYSTMF-HFZDXXHNSA-N
MW507.59 g/mol
LogP2.93
Rot. Bonds9

About 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

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 (PubChem CID 6668989) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[1-[(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID6668989
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name3-[1-[(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-phenyl-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESO=C(C1=C[C@H](c2ccccc2)C[C@H](OCCOCCO)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C28H33N3O6/c32-14-15-35-16-17-36-26-19-21(20-6-2-1-3-7-20)18-25(37-26)27(33)30-12-10-22(11-13-30)31-24-9-5-4-8-23(24)29-28(31)34/h1-9,18,21-22,26,32H,10-17,19H2,(H,29,34)/t21-,26+/m0/s1
InChIKeySTEXPUWJIYSTMF-HFZDXXHNSA-N
XLogP2.93
TPSA106.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[(4R)-4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[2-(2-hydroxyethoxy)ethoxy]-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 58817237
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
3-[1-[4-(1-benzofuran-3-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 4137097
3-[1-[(2S,4S)-4-(9H-fluoren-1-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2H-pyran-6-carbonyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 6669444
methyl 4-[(2R,3S,4S)-2-ethoxy-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]-6-[4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carbonyl]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 6671902
[(2R,4R)-2-[2-(2-hydroxyethoxy)ethoxy]-4-thiophen-3-yl-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
CID 6672230
[(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
3-[1-[2-(2-aminoethoxy)acetyl]piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 172968233
(2R,4R)-N-(2,2-dimethoxyethyl)-2-[2-(2-hydroxyethoxy)ethoxy]-N-methyl-4-phenyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 6668634
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 24735719
3-[1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968593
benzyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 59578112

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCOCCO)O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 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?
The InChIKey is STEXPUWJIYSTMF-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H33N3O6/c32-14-15-35-16-17-36-26-19-21(20-6-2-1-3-7-20)18-25(37-26)27(33)30-12-10-22(11-13-30)31-24-9-5-4-8-23(24)29-28(31)34/h1-9,18,21-22,26,32H,10-17,19H2,(H,29,34)/t21-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 507.59 g/mol, XLogP of 2.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6668989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).