4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride

C19H26ClN5O3 — CID 120997842

IUPAC4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCC(N4CCNCC4)C3)ccc21.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-2-24-16-4-3-13(11-15(16)21-17(25)19(24)27)18(26)23-8-5-14(12-23)22-9-6-20-7-10-22;/h3-4,11,14,20H,2,5-10,12H2,1H3,(H,21,25);1H
InChIKeyKMZJZQYUQRLIHR-UHFFFAOYSA-N
MW407.90 g/mol
LogP0.25
Rot. Bonds3

About 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride

4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride (PubChem CID 120997842) has the molecular formula C19H26ClN5O3 and a molecular weight of 407.90 g/mol. Its IUPAC name is 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride.

Molecular Properties

Compound Name4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride
PubChem CID120997842
Molecular FormulaC19H26ClN5O3
Molecular Weight407.90 g/mol
Exact Mass407.17
IUPAC Name4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCC(N4CCNCC4)C3)ccc21.Cl
InChIInChI=1S/C19H25N5O3.ClH/c1-2-24-16-4-3-13(11-15(16)21-17(25)19(24)27)18(26)23-8-5-14(12-23)22-9-6-20-7-10-22;/h3-4,11,14,20H,2,5-10,12H2,1H3,(H,21,25);1H
InChIKeyKMZJZQYUQRLIHR-UHFFFAOYSA-N
XLogP0.25
TPSA90.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(aminomethyl)piperidine-1-carbonyl]-4-ethyl-1H-quinoxaline-2,3-dione;hydrochloride
CID 119423703
(3-ethylsulfonylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995192
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996428
(3-ethoxy-4-methylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120994361
N-(2-aminoethyl)-1-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperidine-3-carboxamide
CID 119481479
1-ethyl-2,3-dioxo-N-(2-piperazin-1-ylethyl)-4H-quinoxaline-6-carboxamide;hydrochloride
CID 119447949
(3aS,6aR)-2-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682219
(3,4-dipropoxyphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996429
4-ethyl-7-[2-(1-methylimidazol-2-yl)piperazine-1-carbonyl]-1H-quinoxaline-2,3-dione;hydrochloride
CID 120878107
N,N-dimethyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995818
N-methyl-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzamide;hydrochloride
CID 120995500
(3-anilinophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997391

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride?
The IUPAC name of 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride (CID 120997842) is 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride.
What is the SMILES notation for 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride?
The canonical SMILES for 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride is CCn1c(=O)c(=O)[nH]c2cc(C(=O)N3CCC(N4CCNCC4)C3)ccc21.Cl.
What is the InChIKey of 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride?
The InChIKey is KMZJZQYUQRLIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3.ClH/c1-2-24-16-4-3-13(11-15(16)21-17(25)19(24)27)18(26)23-8-5-14(12-23)22-9-6-20-7-10-22;/h3-4,11,14,20H,2,5-10,12H2,1H3,(H,21,25);1H.
What are the key properties of 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride?
4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-quinoxaline-2,3-dione;hydrochloride is sourced from PubChem (CID 120997842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).