benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate

C30H38N2O7 — CID 149206975

IUPACbenzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate
SMILESCOc1ccc(CCC(=O)CN2CCN(C(=O)CCCC(=O)OCc3ccccc3)CC2COC(C)=O)cc1
InChIInChI=1S/C30H38N2O7/c1-23(33)38-22-26-19-32(29(35)9-6-10-30(36)39-21-25-7-4-3-5-8-25)18-17-31(26)20-27(34)14-11-24-12-15-28(37-2)16-13-24/h3-5,7-8,12-13,15-16,26H,6,9-11,14,17-22H2,1-2H3
InChIKeyXFUOPMATIYKZLD-UHFFFAOYSA-N
MW538.64 g/mol
LogP3.19
Rot. Bonds14

About benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate

benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate (PubChem CID 149206975) has the molecular formula C30H38N2O7 and a molecular weight of 538.64 g/mol. Its IUPAC name is benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate
PubChem CID149206975
Molecular FormulaC30H38N2O7
Molecular Weight538.64 g/mol
Exact Mass538.27
IUPAC Namebenzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate
SMILESCOc1ccc(CCC(=O)CN2CCN(C(=O)CCCC(=O)OCc3ccccc3)CC2COC(C)=O)cc1
InChIInChI=1S/C30H38N2O7/c1-23(33)38-22-26-19-32(29(35)9-6-10-30(36)39-21-25-7-4-3-5-8-25)18-17-31(26)20-27(34)14-11-24-12-15-28(37-2)16-13-24/h3-5,7-8,12-13,15-16,26H,6,9-11,14,17-22H2,1-2H3
InChIKeyXFUOPMATIYKZLD-UHFFFAOYSA-N
XLogP3.19
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.64
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 5-[3-[[butan-2-yloxy(diethyl)silyl]oxymethyl]-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]piperazin-1-yl]-5-oxopentanoate
CID 158123019
[1-(2-oxoheptyl)-4-[3-[2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoyl]piperazin-2-yl]methyl acetate
CID 158671084
(4-methoxyphenyl)methyl 3-phenylpropanoate
CID 23201626
methyl 4-acetyl-1-[4-(4-methoxyphenyl)-2-oxobutyl]piperazine-2-carboxylate
CID 147912715
[1-(2-oxoheptyl)-4-[3-(phenylmethoxycarbonylamino)propanoyl]piperazin-2-yl]methyl propanoate
CID 160721569
1-[4-(3-aminopropanoyl)piperazin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 119306765
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024
1-[(9aR)-2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazin-8-yl]-3-phenylpropan-1-one
CID 124873323
2-(4-methoxyphenyl)-1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 110658153
1-(1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinolin-2-yl)-3-(4-methoxyphenyl)propan-1-one
CID 110290878
1-[(3S)-3-aminopyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one;hydrochloride
CID 119934448
16-[(4-methoxyphenyl)methoxy]-16-oxohexadecanoic acid
CID 58079476

Frequently Asked Questions

What is the IUPAC name of benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate?
The IUPAC name of benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate (CID 149206975) is benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate.
What is the SMILES notation for benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate?
The canonical SMILES for benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate is COc1ccc(CCC(=O)CN2CCN(C(=O)CCCC(=O)OCc3ccccc3)CC2COC(C)=O)cc1.
What is the InChIKey of benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate?
The InChIKey is XFUOPMATIYKZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O7/c1-23(33)38-22-26-19-32(29(35)9-6-10-30(36)39-21-25-7-4-3-5-8-25)18-17-31(26)20-27(34)14-11-24-12-15-28(37-2)16-13-24/h3-5,7-8,12-13,15-16,26H,6,9-11,14,17-22H2,1-2H3.
What are the key properties of benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate?
benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate has a molecular weight of 538.64 g/mol, XLogP of 3.19, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-[3-(acetyloxymethyl)-4-[4-(4-methoxyphenyl)-2-oxobutyl]piperazin-1-yl]-5-oxopentanoate is sourced from PubChem (CID 149206975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).