methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

C34H44N4O2 — CID 118367213

IUPACmethyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)[C@@H](C)C2)cc1
InChIInChI=1S/C34H44N4O2/c1-27-21-37(25-31-13-15-33(16-14-31)34(39)40-3)22-28(2)38(27)26-32-11-9-30(10-12-32)24-36-19-17-35(18-20-36)23-29-7-5-4-6-8-29/h4-16,27-28H,17-26H2,1-3H3/t27-,28+
InChIKeyZQXQZIUKLVBIEZ-HNRBIFIRSA-N
MW540.75 g/mol
LogP4.89
Rot. Bonds9

About methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 118367213) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
PubChem CID118367213
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Namemethyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)[C@@H](C)C2)cc1
InChIInChI=1S/C34H44N4O2/c1-27-21-37(25-31-13-15-33(16-14-31)34(39)40-3)22-28(2)38(27)26-32-11-9-30(10-12-32)24-36-19-17-35(18-20-36)23-29-7-5-4-6-8-29/h4-16,27-28H,17-26H2,1-3H3/t27-,28+
InChIKeyZQXQZIUKLVBIEZ-HNRBIFIRSA-N
XLogP4.89
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 118367412
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
CID 5009939
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
CID 118367069
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate (CID 118367213) is methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@@H](C)N(Cc3ccc(CN4CCN(Cc5ccccc5)CC4)cc3)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The InChIKey is ZQXQZIUKLVBIEZ-HNRBIFIRSA-N. The full InChI is InChI=1S/C34H44N4O2/c1-27-21-37(25-31-13-15-33(16-14-31)34(39)40-3)22-28(2)38(27)26-32-11-9-30(10-12-32)24-36-19-17-35(18-20-36)23-29-7-5-4-6-8-29/h4-16,27-28H,17-26H2,1-3H3/t27-,28+.
What are the key properties of methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 540.75 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).