methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate

C27H31N3O2 — CID 118367287

IUPACmethyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3cccc(-c4cccnc4)c3)[C@@H](C)C2)cc1
InChIInChI=1S/C27H31N3O2/c1-20-16-29(18-22-9-11-24(12-10-22)27(31)32-3)17-21(2)30(20)19-23-6-4-7-25(14-23)26-8-5-13-28-15-26/h4-15,20-21H,16-19H2,1-3H3/t20-,21+
InChIKeyKGXGXISBLQQPKN-OYRHEFFESA-N
MW429.56 g/mol
LogP4.63
Rot. Bonds6

About methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate

methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 118367287) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
PubChem CID118367287
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Namemethyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3cccc(-c4cccnc4)c3)[C@@H](C)C2)cc1
InChIInChI=1S/C27H31N3O2/c1-20-16-29(18-22-9-11-24(12-10-22)27(31)32-3)17-21(2)30(20)19-23-6-4-7-25(14-23)26-8-5-13-28-15-26/h4-15,20-21H,16-19H2,1-3H3/t20-,21+
InChIKeyKGXGXISBLQQPKN-OYRHEFFESA-N
XLogP4.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
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)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
1-[4-[[(3S,5R)-3,5-dimethyl-4-(3-pyridin-3-ylbenzoyl)piperazin-1-yl]methyl]phenyl]-2-hydroxyethanone
CID 159750912
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
4-[[(3R,5S)-4-[[3-(furan-2-yl)phenyl]methyl]-3-[[(3S,5R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-2-yl]methyl]-5-methylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920775
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
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
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate (CID 118367287) is methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@@H](C)N(Cc3cccc(-c4cccnc4)c3)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is KGXGXISBLQQPKN-OYRHEFFESA-N. The full InChI is InChI=1S/C27H31N3O2/c1-20-16-29(18-22-9-11-24(12-10-22)27(31)32-3)17-21(2)30(20)19-23-6-4-7-25(14-23)26-8-5-13-28-15-26/h4-15,20-21H,16-19H2,1-3H3/t20-,21+.
What are the key properties of methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 429.56 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).