(4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone

C29H36N2O4 — CID 23875096

IUPAC(4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESO=C(C1=C[C@@H](C2CCC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H36N2O4/c32-20-23-9-11-24(12-10-23)21-34-28-18-26(25-7-4-8-25)17-27(35-28)29(33)31-15-13-30(14-16-31)19-22-5-2-1-3-6-22/h1-3,5-6,9-12,17,25-26,28,32H,4,7-8,13-16,18-21H2/t26-,28+/m1/s1
InChIKeyQWKNDSHNCJKEIO-IAPPQJPRSA-N
MW476.62 g/mol
LogP4.09
Rot. Bonds8

About (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone

(4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone (PubChem CID 23875096) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
PubChem CID23875096
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name(4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
SMILESO=C(C1=C[C@@H](C2CCC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C29H36N2O4/c32-20-23-9-11-24(12-10-23)21-34-28-18-26(25-7-4-8-25)17-27(35-28)29(33)31-15-13-30(14-16-31)19-22-5-2-1-3-6-22/h1-3,5-6,9-12,17,25-26,28,32H,4,7-8,13-16,18-21H2/t26-,28+/m1/s1
InChIKeyQWKNDSHNCJKEIO-IAPPQJPRSA-N
XLogP4.09
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
CID 23986425
(4-benzylpiperazin-1-yl)-[(2R,4R)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-(4-iodophenyl)-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23789705
[(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 23874826
methyl 4-[(2R,4R)-6-(4-benzylpiperazine-1-carbonyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]benzoate
CID 23931019
(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-prop-2-ynyl-3,4-dihydro-2H-pyran-6-carboxamide
CID 23874911
[(2S,4S)-4-(4-chlorophenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]-piperidin-1-ylmethanone
CID 23818416
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[(2R,4R)-4-(9H-fluoren-2-yl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
CID 90264461
aziridin-1-yl-[(2R,4R)-4-(4-ethynylphenyl)-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone
CID 23818312
4-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-4-yl]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 5016543
(2R,4S)-4-cyclopropyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-N-(2-methoxyethyl)-3,4-dihydro-2H-pyran-6-carboxamide
CID 23789403
[(2S,4S)-2-[[4-(hydroxymethyl)phenyl]methoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-yl]-morpholin-4-ylmethanone
CID 23760564
[(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

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?
The IUPAC name of (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone (CID 23875096) is (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone.
What is the SMILES notation for (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?
The canonical SMILES for (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone is O=C(C1=C[C@@H](C2CCC2)C[C@@H](OCc2ccc(CO)cc2)O1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?
The InChIKey is QWKNDSHNCJKEIO-IAPPQJPRSA-N. The full InChI is InChI=1S/C29H36N2O4/c32-20-23-9-11-24(12-10-23)21-34-28-18-26(25-7-4-8-25)17-27(35-28)29(33)31-15-13-30(14-16-31)19-22-5-2-1-3-6-22/h1-3,5-6,9-12,17,25-26,28,32H,4,7-8,13-16,18-21H2/t26-,28+/m1/s1.
What are the key properties of (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone?
(4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone has a molecular weight of 476.62 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-1-yl)-[(2S,4R)-4-cyclobutyl-2-[[4-(hydroxymethyl)phenyl]methoxy]-3,4-dihydro-2H-pyran-6-yl]methanone is sourced from PubChem (CID 23875096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).