(2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine

C48H59N5 — CID 46883261

IUPAC(2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine
SMILESc1ccc(CCN2CCN(C(Cc3ccc4ccccc4c3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C48H59N5/c1-4-13-39(14-5-1)24-27-50-29-30-53(37-47(50)33-41-17-8-3-9-18-41)48(34-42-22-23-43-19-10-11-20-44(43)31-42)38-51-26-12-21-45(51)36-52-28-25-49-35-46(52)32-40-15-6-2-7-16-40/h1-11,13-20,22-23,31,45-49H,12,21,24-30,32-38H2/t45?,46-,47-,48?/m0/s1
InChIKeyJZFQJKDBQCGKKV-RTTAAVHHSA-N
MW706.04 g/mol
LogP7.20
Rot. Bonds14

About (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine

(2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine (PubChem CID 46883261) has the molecular formula C48H59N5 and a molecular weight of 706.04 g/mol. Its IUPAC name is (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine.

Molecular Properties

Compound Name(2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine
PubChem CID46883261
Molecular FormulaC48H59N5
Molecular Weight706.04 g/mol
Exact Mass705.48
IUPAC Name(2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine
SMILESc1ccc(CCN2CCN(C(Cc3ccc4ccccc4c3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1
InChIInChI=1S/C48H59N5/c1-4-13-39(14-5-1)24-27-50-29-30-53(37-47(50)33-41-17-8-3-9-18-41)48(34-42-22-23-43-19-10-11-20-44(43)31-42)38-51-26-12-21-45(51)36-52-28-25-49-35-46(52)32-40-15-6-2-7-16-40/h1-11,13-20,22-23,31,45-49H,12,21,24-30,32-38H2/t45?,46-,47-,48?/m0/s1
InChIKeyJZFQJKDBQCGKKV-RTTAAVHHSA-N
XLogP7.20
TPSA24.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.04
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine?
The IUPAC name of (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine (CID 46883261) is (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine.
What is the SMILES notation for (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine?
The canonical SMILES for (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine is c1ccc(CCN2CCN(C(Cc3ccc4ccccc4c3)CN3CCCC3CN3CCNC[C@@H]3Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1.
What is the InChIKey of (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine?
The InChIKey is JZFQJKDBQCGKKV-RTTAAVHHSA-N. The full InChI is InChI=1S/C48H59N5/c1-4-13-39(14-5-1)24-27-50-29-30-53(37-47(50)33-41-17-8-3-9-18-41)48(34-42-22-23-43-19-10-11-20-44(43)31-42)38-51-26-12-21-45(51)36-52-28-25-49-35-46(52)32-40-15-6-2-7-16-40/h1-11,13-20,22-23,31,45-49H,12,21,24-30,32-38H2/t45?,46-,47-,48?/m0/s1.
What are the key properties of (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine?
(2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine has a molecular weight of 706.04 g/mol, XLogP of 7.20, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-4-[(2R)-1-[2-[[(2S)-2-benzylpiperazin-1-yl]methyl]pyrrolidin-1-yl]-3-naphthalen-2-ylpropan-2-yl]-1-(2-phenylethyl)piperazine is sourced from PubChem (CID 46883261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).