methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate

C27H37N3O2 — CID 118367175

IUPACmethyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3ccc(CN4CCCC4)cc3)[C@@H](C)C2)cc1
InChIInChI=1S/C27H37N3O2/c1-21-16-29(19-24-10-12-26(13-11-24)27(31)32-3)17-22(2)30(21)20-25-8-6-23(7-9-25)18-28-14-4-5-15-28/h6-13,21-22H,4-5,14-20H2,1-3H3/t21-,22+
InChIKeyYQJMJUJMUBSOSY-SZPZYZBQSA-N
MW435.61 g/mol
LogP4.16
Rot. Bonds7

About methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate

methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate (PubChem CID 118367175) has the molecular formula C27H37N3O2 and a molecular weight of 435.61 g/mol. Its IUPAC name is methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
PubChem CID118367175
Molecular FormulaC27H37N3O2
Molecular Weight435.61 g/mol
Exact Mass435.29
IUPAC Namemethyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3ccc(CN4CCCC4)cc3)[C@@H](C)C2)cc1
InChIInChI=1S/C27H37N3O2/c1-21-16-29(19-24-10-12-26(13-11-24)27(31)32-3)17-22(2)30(21)20-25-8-6-23(7-9-25)18-28-14-4-5-15-28/h6-13,21-22H,4-5,14-20H2,1-3H3/t21-,22+
InChIKeyYQJMJUJMUBSOSY-SZPZYZBQSA-N
XLogP4.16
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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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-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
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
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461
tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
CID 118367412

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate (CID 118367175) is methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C[C@@H](C)N(Cc3ccc(CN4CCCC4)cc3)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate?
The InChIKey is YQJMJUJMUBSOSY-SZPZYZBQSA-N. The full InChI is InChI=1S/C27H37N3O2/c1-21-16-29(19-24-10-12-26(13-11-24)27(31)32-3)17-22(2)30(21)20-25-8-6-23(7-9-25)18-28-14-4-5-15-28/h6-13,21-22H,4-5,14-20H2,1-3H3/t21-,22+.
What are the key properties of methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate?
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate has a molecular weight of 435.61 g/mol, XLogP of 4.16, 7 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-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).