5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide

C25H30N4O3 — CID 118695250

IUPAC5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide
SMILESCc1cc(=O)[nH]c2ccc(NC(=O)c3cc(CN(C)CCO)ccc3N3CCCC3)cc12
InChIInChI=1S/C25H30N4O3/c1-17-13-24(31)27-22-7-6-19(15-20(17)22)26-25(32)21-14-18(16-28(2)11-12-30)5-8-23(21)29-9-3-4-10-29/h5-8,13-15,30H,3-4,9-12,16H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyVBGPVBXBKSAZPL-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.11
Rot. Bonds7

About 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide

5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 118695250) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound Name5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide
PubChem CID118695250
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide
SMILESCc1cc(=O)[nH]c2ccc(NC(=O)c3cc(CN(C)CCO)ccc3N3CCCC3)cc12
InChIInChI=1S/C25H30N4O3/c1-17-13-24(31)27-22-7-6-19(15-20(17)22)26-25(32)21-14-18(16-28(2)11-12-30)5-8-23(21)29-9-3-4-10-29/h5-8,13-15,30H,3-4,9-12,16H2,1-2H3,(H,26,32)(H,27,31)
InChIKeyVBGPVBXBKSAZPL-UHFFFAOYSA-N
XLogP3.11
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-(4-methyl-2-oxo-1H-quinolin-6-yl)-5-(4-methylpentyl)-2-pyrrolidin-1-ylbenzamide
CID 157255920
2-(hydroxymethyl)-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-5-pyrrolidin-1-ylpyridine-4-carboxamide
CID 118695977
N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-morpholin-4-yl-5-sulfamoylbenzamide
CID 118695192
5-(dimethylsulfamoyl)-2-(3-hydroxypyrrolidin-1-yl)-N-(4-methyl-2-oxo-1H-quinolin-6-yl)benzamide
CID 118695136
2-isocyano-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-5-pyrrolidin-1-ylpyridine-4-carboxamide;bis(4-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-5-pyrrolidin-1-ylpyridine-2,4-dicarboxamide);N-(4-methyl-2-oxo-1H-quinolin-6-yl)-5-pyrrolidin-1-yl-2-(2H-tetrazol-5-yl)pyridine-4-carboxamide
CID 162011393
5-(dimethylsulfamoyl)-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-(2-pyridin-3-ylpyrrolidin-1-yl)benzamide
CID 118695149
1-N,1-N-dimethyl-4-N-(4-methyl-2-oxo-1H-quinolin-6-yl)piperidine-1,4-dicarboxamide
CID 166252924
6-[2-(5-fluoro-2-morpholin-4-ylphenyl)-2-oxoethyl]-4-methyl-1H-quinolin-2-one
CID 159564619
N-[4-(aminomethyl)phenyl]-5-fluoro-2-pyrrolidin-1-ylbenzamide
CID 167442574
5-(isocyanomethyl)-N-(8-methyl-6-oxo-5H-naphthalen-2-yl)-2-pyrrolidin-1-ylbenzamide
CID 152826679
5-[4-(dimethylamino)piperidin-1-yl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-morpholin-4-ylpyridine-3-carboxamide
CID 118694872
5-amino-N-(4-ethylphenyl)-2-piperidin-1-ylbenzamide
CID 118569665

Frequently Asked Questions

What is the IUPAC name of 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide (CID 118695250) is 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide is Cc1cc(=O)[nH]c2ccc(NC(=O)c3cc(CN(C)CCO)ccc3N3CCCC3)cc12.
What is the InChIKey of 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is VBGPVBXBKSAZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-17-13-24(31)27-22-7-6-19(15-20(17)22)26-25(32)21-14-18(16-28(2)11-12-30)5-8-23(21)29-9-3-4-10-29/h5-8,13-15,30H,3-4,9-12,16H2,1-2H3,(H,26,32)(H,27,31).
What are the key properties of 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide?
5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 434.54 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-hydroxyethyl(methyl)amino]methyl]-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 118695250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).