ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

C27H34N4O4 — CID 98244664

IUPACethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](NCCCN3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C27H34N4O4/c1-2-35-27(34)22-9-11-23(12-10-22)31-25(32)19-24(26(31)33)28-13-6-14-29-15-17-30(18-16-29)20-21-7-4-3-5-8-21/h3-5,7-12,24,28H,2,6,13-20H2,1H3/t24-/m0/s1
InChIKeyKBGUWUKHCQBUTL-DEOSSOPVSA-N
MW478.59 g/mol
LogP2.29
Rot. Bonds10

About ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 98244664) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID98244664
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Nameethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C[C@H](NCCCN3CCN(Cc4ccccc4)CC3)C2=O)cc1
InChIInChI=1S/C27H34N4O4/c1-2-35-27(34)22-9-11-23(12-10-22)31-25(32)19-24(26(31)33)28-13-6-14-29-15-17-30(18-16-29)20-21-7-4-3-5-8-21/h3-5,7-12,24,28H,2,6,13-20H2,1H3/t24-/m0/s1
InChIKeyKBGUWUKHCQBUTL-DEOSSOPVSA-N
XLogP2.29
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 98244664) is ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C[C@H](NCCCN3CCN(Cc4ccccc4)CC3)C2=O)cc1.
What is the InChIKey of ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is KBGUWUKHCQBUTL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-2-35-27(34)22-9-11-23(12-10-22)31-25(32)19-24(26(31)33)28-13-6-14-29-15-17-30(18-16-29)20-21-7-4-3-5-8-21/h3-5,7-12,24,28H,2,6,13-20H2,1H3/t24-/m0/s1.
What are the key properties of ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 478.59 g/mol, XLogP of 2.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-3-[3-(4-benzylpiperazin-1-yl)propylamino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 98244664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).