ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

C23H33N5O7 — CID 30468443

IUPACethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C23H33N5O7/c1-4-35-23(32)27-11-9-26(10-12-27)15-21(30)28-8-7-24-22(31)18(28)14-20(29)25-17-13-16(33-2)5-6-19(17)34-3/h5-6,13,18H,4,7-12,14-15H2,1-3H3,(H,24,31)(H,25,29)/t18-/m0/s1
InChIKeyVWXCXEODNIUPGS-SFHVURJKSA-N
MW491.55 g/mol
LogP0.13
Rot. Bonds8

About ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 30468443) has the molecular formula C23H33N5O7 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID30468443
Molecular FormulaC23H33N5O7
Molecular Weight491.55 g/mol
Exact Mass491.24
IUPAC Nameethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C23H33N5O7/c1-4-35-23(32)27-11-9-26(10-12-27)15-21(30)28-8-7-24-22(31)18(28)14-20(29)25-17-13-16(33-2)5-6-19(17)34-3/h5-6,13,18H,4,7-12,14-15H2,1-3H3,(H,24,31)(H,25,29)/t18-/m0/s1
InChIKeyVWXCXEODNIUPGS-SFHVURJKSA-N
XLogP0.13
TPSA129.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[(2R)-1-[2-(4-formylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468523
2-[(2R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 30468436
N-(2,5-dimethoxyphenyl)-2-[3-oxo-1-[2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazin-2-yl]acetamide
CID 43832281
2-[(2S)-1-[2-(4-benzhydrylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2,5-dimethoxyphenyl)acetamide
CID 94854661
ethyl 4-[2-[(2S)-2-[2-(3,4-dimethylanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 29161100
N-(2-methoxyphenyl)-2-[(2R)-1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468207
N-(2,4-dimethylphenyl)-2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43832372
2-[1-[2-(4-ethylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]-N-(2-methylphenyl)acetamide
CID 16653945
N-(2,4-dimethylphenyl)-2-[(2R)-1-[2-[4-(3-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 30468063
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950355
2-[(2S)-1-[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]-N-(2-methoxyphenyl)acetamide
CID 30468309
N-(2,4-dimethylphenyl)-2-[1-[2-[4-(2-methoxyphenyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
CID 43832355

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate (CID 30468443) is ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cc(OC)ccc2OC)CC1.
What is the InChIKey of ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is VWXCXEODNIUPGS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33N5O7/c1-4-35-23(32)27-11-9-26(10-12-27)15-21(30)28-8-7-24-22(31)18(28)14-20(29)25-17-13-16(33-2)5-6-19(17)34-3/h5-6,13,18H,4,7-12,14-15H2,1-3H3,(H,24,31)(H,25,29)/t18-/m0/s1.
What are the key properties of ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 491.55 g/mol, XLogP of 0.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 30468443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).