tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate

C32H46N4O4 — CID 118367412

IUPACtert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)[C@@H](C)C2)cc1
InChIInChI=1S/C32H46N4O4/c1-24-19-34(21-26-10-12-29(13-11-26)30(37)39-6)20-25(2)36(24)23-28-9-7-8-27(18-28)22-33-14-16-35(17-15-33)31(38)40-32(3,4)5/h7-13,18,24-25H,14-17,19-23H2,1-6H3/t24-,25+
InChIKeyQATWYSWYDWPZMQ-PLQXJYEYSA-N
MW550.74 g/mol
LogP4.62
Rot. Bonds7

About tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 118367412) has the molecular formula C32H46N4O4 and a molecular weight of 550.74 g/mol. Its IUPAC name is tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID118367412
Molecular FormulaC32H46N4O4
Molecular Weight550.74 g/mol
Exact Mass550.35
IUPAC Nametert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(CN2C[C@@H](C)N(Cc3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)[C@@H](C)C2)cc1
InChIInChI=1S/C32H46N4O4/c1-24-19-34(21-26-10-12-29(13-11-26)30(37)39-6)20-25(2)36(24)23-28-9-7-8-27(18-28)22-33-14-16-35(17-15-33)31(38)40-32(3,4)5/h7-13,18,24-25H,14-17,19-23H2,1-6H3/t24-,25+
InChIKeyQATWYSWYDWPZMQ-PLQXJYEYSA-N
XLogP4.62
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.74
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate 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-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
4-[[4-[[3-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 144920782
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 118367287
4-[[4-[[3-[[4-(2-fluoro-2-methylpropyl)piperazin-1-yl]methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269716
tert-butyl (3S,5R)-4-[2-(4-methoxycarbonylphenyl)ethyl]-3,5-dimethylpiperazine-1-carboxylate
CID 134413669
4-[[(3S,5R)-3,5-dimethyl-4-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 118367461
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate (CID 118367412) is tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is COC(=O)c1ccc(CN2C[C@@H](C)N(Cc3cccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c3)[C@@H](C)C2)cc1.
What is the InChIKey of tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is QATWYSWYDWPZMQ-PLQXJYEYSA-N. The full InChI is InChI=1S/C32H46N4O4/c1-24-19-34(21-26-10-12-29(13-11-26)30(37)39-6)20-25(2)36(24)23-28-9-7-8-27(18-28)22-33-14-16-35(17-15-33)31(38)40-32(3,4)5/h7-13,18,24-25H,14-17,19-23H2,1-6H3/t24-,25+.
What are the key properties of tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 550.74 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[[(2R,6S)-4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazin-1-yl]methyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 118367412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).