1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H32ClN3O8 — CID 171670228

IUPAC1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CCCN1c1ccc(CN(Cc2ccccn2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C24H24ClN3O.C6H8O7/c25-23-8-2-1-6-20(23)17-27(18-21-7-3-4-14-26-21)16-19-10-12-22(13-11-19)28-15-5-9-24(28)29;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,6-8,10-14H,5,9,15-18H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySZZNIYIRYWBZOA-UHFFFAOYSA-N
MW598.05 g/mol
LogP3.82
Rot. Bonds12

About 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid

1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 171670228) has the molecular formula C30H32ClN3O8 and a molecular weight of 598.05 g/mol. Its IUPAC name is 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID171670228
Molecular FormulaC30H32ClN3O8
Molecular Weight598.05 g/mol
Exact Mass597.19
IUPAC Name1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CCCN1c1ccc(CN(Cc2ccccn2)Cc2ccccc2Cl)cc1
InChIInChI=1S/C24H24ClN3O.C6H8O7/c25-23-8-2-1-6-20(23)17-27(18-21-7-3-4-14-26-21)16-19-10-12-22(13-11-19)28-15-5-9-24(28)29;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,6-8,10-14H,5,9,15-18H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySZZNIYIRYWBZOA-UHFFFAOYSA-N
XLogP3.82
TPSA168.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.05
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;1-[4-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one
CID 171670363
CID 59434890
CID 59434890
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyridine-2-carboxamide
CID 8588320
N-benzyl-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27666071
2-[4-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]triazol-1-yl]phenyl]acetic acid
CID 134263999
N-[[4-(diethylaminomethyl)phenyl]methyl]-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 8948642
1-(2H-chromen-3-yl)-N-[(2,3-dimethoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171670256
3-[pyridin-2-ylmethyl(2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82329917
1-[[4-(diethylaminomethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]urea
CID 17489033
N'-[4-(2-oxopiperidin-1-yl)benzoyl]pyridine-2-carbohydrazide
CID 18108449
1-[(2-chlorophenyl)methyl]-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 39724992
N-[(2-chlorophenyl)methyl]-N'-[4-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679209

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 171670228) is 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1CCCN1c1ccc(CN(Cc2ccccn2)Cc2ccccc2Cl)cc1.
What is the InChIKey of 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SZZNIYIRYWBZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O.C6H8O7/c25-23-8-2-1-6-20(23)17-27(18-21-7-3-4-14-26-21)16-19-10-12-22(13-11-19)28-15-5-9-24(28)29;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-4,6-8,10-14H,5,9,15-18H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 598.05 g/mol, XLogP of 3.82, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2-chlorophenyl)methyl-(pyridin-2-ylmethyl)amino]methyl]phenyl]pyrrolidin-2-one;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 171670228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).