methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate

C26H27N3O4 — CID 25461128

IUPACmethyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc3ccccc23)cc1
InChIInChI=1S/C26H27N3O4/c1-33-26(32)20-11-9-18(10-12-20)16-28-24(30)15-23-25(31)27-13-14-29(23)17-21-7-4-6-19-5-2-3-8-22(19)21/h2-12,23H,13-17H2,1H3,(H,27,31)(H,28,30)/t23-/m1/s1
InChIKeySDTDJMVSWOUCHR-HSZRJFAPSA-N
MW445.52 g/mol
LogP2.63
Rot. Bonds7

About methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate

methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate (PubChem CID 25461128) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate
PubChem CID25461128
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Namemethyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc3ccccc23)cc1
InChIInChI=1S/C26H27N3O4/c1-33-26(32)20-11-9-18(10-12-20)16-28-24(30)15-23-25(31)27-13-14-29(23)17-21-7-4-6-19-5-2-3-8-22(19)21/h2-12,23H,13-17H2,1H3,(H,27,31)(H,28,30)/t23-/m1/s1
InChIKeySDTDJMVSWOUCHR-HSZRJFAPSA-N
XLogP2.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate with MolForge

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Related Compounds

N-methyl-2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 56887158
methyl 4-[[[2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetyl]amino]methyl]benzoate
CID 45205001
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171
2-[(2S)-1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 42393983
N-(3-hydroxypropyl)-2-[(2S)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95711384
N-[(4-chlorophenyl)methyl]-2-[1-[(2-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45187128
N-[(4-chlorophenyl)methyl]-2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45209913
2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]acetamide
CID 45222826
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 45187962
N,N-diethyl-2-[(2S)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95728099
(3R)-4-(naphthalen-1-ylmethyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-2-one
CID 95708042
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45198435

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate (CID 25461128) is methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C[C@@H]2C(=O)NCCN2Cc2cccc3ccccc23)cc1.
What is the InChIKey of methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate?
The InChIKey is SDTDJMVSWOUCHR-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-33-26(32)20-11-9-18(10-12-20)16-28-24(30)15-23-25(31)27-13-14-29(23)17-21-7-4-6-19-5-2-3-8-22(19)21/h2-12,23H,13-17H2,1H3,(H,27,31)(H,28,30)/t23-/m1/s1.
What are the key properties of methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate?
methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate has a molecular weight of 445.52 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-[(2R)-1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl]amino]methyl]benzoate is sourced from PubChem (CID 25461128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).