N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide

C28H36N4O4S — CID 20859262

IUPACN-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCCN(Cc2ccccc2)C(C)C)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C28H36N4O4S/c1-4-30-20-25(28(34)29-14-17-31(21(2)3)19-22-10-6-5-7-11-22)27(33)24-18-23(12-13-26(24)30)37(35,36)32-15-8-9-16-32/h5-7,10-13,18,20-21H,4,8-9,14-17,19H2,1-3H3,(H,29,34)
InChIKeyVWJXSCXFXLOJHT-UHFFFAOYSA-N
MW524.69 g/mol
LogP3.45
Rot. Bonds10

About N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide

N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide (PubChem CID 20859262) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
PubChem CID20859262
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC NameN-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
SMILESCCn1cc(C(=O)NCCN(Cc2ccccc2)C(C)C)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C28H36N4O4S/c1-4-30-20-25(28(34)29-14-17-31(21(2)3)19-22-10-6-5-7-11-22)27(33)24-18-23(12-13-26(24)30)37(35,36)32-15-8-9-16-32/h5-7,10-13,18,20-21H,4,8-9,14-17,19H2,1-3H3,(H,29,34)
InChIKeyVWJXSCXFXLOJHT-UHFFFAOYSA-N
XLogP3.45
TPSA91.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-N-[2-(N-ethylanilino)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859261
6-(azepan-1-ylsulfonyl)-N-[2-(cyclohexen-1-yl)ethyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859308
N-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859257
1-ethyl-6-morpholin-4-ylsulfonyl-4-oxo-N-(2-pyrrolidin-1-ylethyl)quinoline-3-carboxamide
CID 131841686
N-benzyl-6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859368
N-benzyl-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 20859222
N-[2-(diethylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 5308234
1-methyl-N-[2-(4-methylphenyl)ethyl]-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859099
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27831858
ethyl 4-(1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carbonyl)piperazine-1-carboxylate
CID 3238877
N-[(2-chlorophenyl)methyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 6622234
N-[2-(cyclohexen-1-yl)ethyl]-1-methyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide
CID 20859102

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The IUPAC name of N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide (CID 20859262) is N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide.
What is the SMILES notation for N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The canonical SMILES for N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide is CCn1cc(C(=O)NCCN(Cc2ccccc2)C(C)C)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
The InChIKey is VWJXSCXFXLOJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O4S/c1-4-30-20-25(28(34)29-14-17-31(21(2)3)19-22-10-6-5-7-11-22)27(33)24-18-23(12-13-26(24)30)37(35,36)32-15-8-9-16-32/h5-7,10-13,18,20-21H,4,8-9,14-17,19H2,1-3H3,(H,29,34).
What are the key properties of N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide?
N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide has a molecular weight of 524.69 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[benzyl(propan-2-yl)amino]ethyl]-1-ethyl-4-oxo-6-pyrrolidin-1-ylsulfonylquinoline-3-carboxamide is sourced from PubChem (CID 20859262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).