methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

C27H34N2O3 — CID 118367219

IUPACmethyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3ccccc3C3=CCOCC3)[C@@H](C)C2)cc1
InChIInChI=1S/C27H34N2O3/c1-20-16-28(18-22-8-10-24(11-9-22)27(30)31-3)17-21(2)29(20)19-25-6-4-5-7-26(25)23-12-14-32-15-13-23/h4-12,20-21H,13-19H2,1-3H3/t20-,21+
InChIKeyCEHCLHVRRYXHKS-OYRHEFFESA-N
MW434.58 g/mol
LogP4.37
Rot. Bonds6

About methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 118367219) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
PubChem CID118367219
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Namemethyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3ccccc3C3=CCOCC3)[C@@H](C)C2)cc1
InChIInChI=1S/C27H34N2O3/c1-20-16-28(18-22-8-10-24(11-9-22)27(30)31-3)17-21(2)29(20)19-25-6-4-5-7-26(25)23-12-14-32-15-13-23/h4-12,20-21H,13-19H2,1-3H3/t20-,21+
InChIKeyCEHCLHVRRYXHKS-OYRHEFFESA-N
XLogP4.37
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
4-[[4-[[3-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269704
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
4-[[3,5-dimethyl-4-[[2-[1-(2,2,2-trifluoroethyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269730
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
CID 118367069
4-[[(3R,5S)-3,5-dimethyl-4-[[2-(morpholin-4-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367258
4-[[4-[[2-(furan-2-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269550
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate (CID 118367219) is methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@@H](C)N(Cc3ccccc3C3=CCOCC3)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The InChIKey is CEHCLHVRRYXHKS-OYRHEFFESA-N. The full InChI is InChI=1S/C27H34N2O3/c1-20-16-28(18-22-8-10-24(11-9-22)27(30)31-3)17-21(2)29(20)19-25-6-4-5-7-26(25)23-12-14-32-15-13-23/h4-12,20-21H,13-19H2,1-3H3/t20-,21+.
What are the key properties of methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 434.58 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).