ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H34N4O5 — CID 27891590

IUPACethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](NCCCN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1
InChIInChI=1S/C27H34N4O5/c1-3-36-27(34)20-5-7-22(8-6-20)31-25(32)19-24(26(31)33)28-13-4-14-29-15-17-30(18-16-29)21-9-11-23(35-2)12-10-21/h5-12,24,28H,3-4,13-19H2,1-2H3/t24-/m1/s1
InChIKeyLWCWDUXJHLIDEX-XMMPIXPASA-N
MW494.59 g/mol
LogP2.31
Rot. Bonds10

About ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 27891590) has the molecular formula C27H34N4O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID27891590
Molecular FormulaC27H34N4O5
Molecular Weight494.59 g/mol
Exact Mass494.25
IUPAC Nameethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@@H](NCCCN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1
InChIInChI=1S/C27H34N4O5/c1-3-36-27(34)20-5-7-22(8-6-20)31-25(32)19-24(26(31)33)28-13-4-14-29-15-17-30(18-16-29)21-9-11-23(35-2)12-10-21/h5-12,24,28H,3-4,13-19H2,1-2H3/t24-/m1/s1
InChIKeyLWCWDUXJHLIDEX-XMMPIXPASA-N
XLogP2.31
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[3-[3-[4-(3-chlorophenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 17255411
ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 98244664
ethyl 4-[(3S)-3-(4-methoxyanilino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1147346
1-(4-methoxyphenyl)-3-(2-piperidin-1-ylethylamino)pyrrolidine-2,5-dione
CID 3148436
(3R)-3-(dodecylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 98158192
ethyl 4-[(3S)-3-[2-(5-methoxy-1H-indol-3-yl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 27892820
methyl 4-[3-(dodecylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4685424
3-[3-(4-ethylpiperazin-1-yl)propylamino]-1-(4-propoxyphenyl)pyrrolidine-2,5-dione
CID 2936264
butyl 4-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 40928459
(3R)-1-(4-methoxyphenyl)-3-(3-methoxypropylamino)pyrrolidine-2,5-dione
CID 7471055
(3S)-1-(4-methoxyphenyl)-3-(3-methoxypropylamino)pyrrolidine-2,5-dione
CID 7471057
ethyl 4-[4-[2-(4-methoxyanilino)-2-oxoethyl]-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]benzoate
CID 46504293

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 27891590) is ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@@H](NCCCN3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LWCWDUXJHLIDEX-XMMPIXPASA-N. The full InChI is InChI=1S/C27H34N4O5/c1-3-36-27(34)20-5-7-22(8-6-20)31-25(32)19-24(26(31)33)28-13-4-14-29-15-17-30(18-16-29)21-9-11-23(35-2)12-10-21/h5-12,24,28H,3-4,13-19H2,1-2H3/t24-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 494.59 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 27891590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).