ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate

C23H30N4O6S — CID 3238877

IUPACethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1
InChIInChI=1S/C23H30N4O6S/c1-3-24-16-19(22(29)25-11-13-26(14-12-25)23(30)33-4-2)21(28)18-15-17(7-8-20(18)24)34(31,32)27-9-5-6-10-27/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyVGEVUPQTZOXLIM-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.72
Rot. Bonds5

About ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate

ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate (PubChem CID 3238877) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate
PubChem CID3238877
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC Nameethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1
InChIInChI=1S/C23H30N4O6S/c1-3-24-16-19(22(29)25-11-13-26(14-12-25)23(30)33-4-2)21(28)18-15-17(7-8-20(18)24)34(31,32)27-9-5-6-10-27/h7-8,15-16H,3-6,9-14H2,1-2H3
InChIKeyVGEVUPQTZOXLIM-UHFFFAOYSA-N
XLogP1.72
TPSA109.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one
CID 20859389
ethyl 1-ethyl-4-oxo-6-[(4-piperidin-1-ylsulfonylbenzoyl)amino]quinoline-3-carboxylate
CID 39851255
1-ethyl-N,N-dimethyl-3-(morpholine-4-carbonyl)-4-oxoquinoline-6-sulfonamide
CID 5309747
N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859257
ethyl 4-[[6-(4-methylpiperidin-1-yl)sulfonyl-4-oxo-1-prop-2-enylquinoline-3-carbonyl]amino]piperidine-1-carboxylate
CID 46255165
1-methyl-6-morpholin-4-ylsulfonyl-3-(pyrrolidine-1-carbonyl)quinolin-4-one
CID 20859121
6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859308
1-ethyl-N-[2-(N-ethylanilino)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859261
1-ethyl-6-morpholin-4-ylsulfonyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
CID 131841686
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
ethyl 4-[(3-methyl-2-oxo-1,3-benzothiazol-6-yl)sulfonyl]piperazine-1-carboxylate
CID 100717872
N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859262

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate (CID 3238877) is ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cn(CC)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1.
What is the InChIKey of ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is VGEVUPQTZOXLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-3-24-16-19(22(29)25-11-13-26(14-12-25)23(30)33-4-2)21(28)18-15-17(7-8-20(18)24)34(31,32)27-9-5-6-10-27/h7-8,15-16H,3-6,9-14H2,1-2H3.
What are the key properties of ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate?
ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 490.58 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 3238877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).