ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

C20H32N4O4 — CID 98220029

IUPACethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2c(NCCCN3CCN(C)CC3)c(=O)c2=O)C1
InChIInChI=1S/C20H32N4O4/c1-3-28-20(27)15-6-4-9-24(14-15)17-16(18(25)19(17)26)21-7-5-8-23-12-10-22(2)11-13-23/h15,21H,3-14H2,1-2H3/t15-/m0/s1
InChIKeyGFFRXQHYIZHNLV-HNNXBMFYSA-N
MW392.50 g/mol
LogP0.11
Rot. Bonds8

About ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (PubChem CID 98220029) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
PubChem CID98220029
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Nameethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CCCN(c2c(NCCCN3CCN(C)CC3)c(=O)c2=O)C1
InChIInChI=1S/C20H32N4O4/c1-3-28-20(27)15-6-4-9-24(14-15)17-16(18(25)19(17)26)21-7-5-8-23-12-10-22(2)11-13-23/h15,21H,3-14H2,1-2H3/t15-/m0/s1
InChIKeyGFFRXQHYIZHNLV-HNNXBMFYSA-N
XLogP0.11
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-1-[3,4-dioxo-2-(3-pyrrolidin-1-ylpropylamino)cyclobuten-1-yl]piperidine-3-carboxylate
CID 98220034
ethyl (3S)-1-[2-[3-(azepan-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220031
ethyl (3R)-1-[2-[3-(4-ethylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220050
ethyl (3R)-1-[3,4-dioxo-2-(2-pyrrolidin-1-ylethylamino)cyclobuten-1-yl]piperidine-3-carboxylate
CID 98220040
ethyl (3R)-1-[2-[3-[benzyl(methyl)amino]propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 98220026
ethyl (3R)-1-[2-[2-(cyclohexen-1-yl)ethylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate
CID 92667539
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
ethyl 1-[N-ethyl-N'-[4-(4-methylpiperazin-1-yl)butyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993468
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885
ethyl 1-dodecylpiperidine-3-carboxylate;hydrochloride
CID 117069127
ethyl 1-[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993475
ethyl (3S)-1-propylpiperidine-3-carboxylate
CID 51669174

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate (CID 98220029) is ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is CCOC(=O)[C@H]1CCCN(c2c(NCCCN3CCN(C)CC3)c(=O)c2=O)C1.
What is the InChIKey of ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
The InChIKey is GFFRXQHYIZHNLV-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-3-28-20(27)15-6-4-9-24(14-15)17-16(18(25)19(17)26)21-7-5-8-23-12-10-22(2)11-13-23/h15,21H,3-14H2,1-2H3/t15-/m0/s1.
What are the key properties of ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate?
ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[2-[3-(4-methylpiperazin-1-yl)propylamino]-3,4-dioxocyclobuten-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 98220029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).