N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

C20H22Cl2N4O4 — CID 55723051

IUPACN-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCCNc3ncc(Cl)cc3Cl)CC2=O)cc1OC
InChIInChI=1S/C20H22Cl2N4O4/c1-29-16-4-3-14(9-17(16)30-2)26-11-12(7-18(26)27)20(28)24-6-5-23-19-15(22)8-13(21)10-25-19/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyZOXKGFXDRYOGAV-UHFFFAOYSA-N
MW453.33 g/mol
LogP2.99
Rot. Bonds8

About N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide

N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55723051) has the molecular formula C20H22Cl2N4O4 and a molecular weight of 453.33 g/mol. Its IUPAC name is N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55723051
Molecular FormulaC20H22Cl2N4O4
Molecular Weight453.33 g/mol
Exact Mass452.10
IUPAC NameN-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCOc1ccc(N2CC(C(=O)NCCNc3ncc(Cl)cc3Cl)CC2=O)cc1OC
InChIInChI=1S/C20H22Cl2N4O4/c1-29-16-4-3-14(9-17(16)30-2)26-11-12(7-18(26)27)20(28)24-6-5-23-19-15(22)8-13(21)10-25-19/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,23,25)(H,24,28)
InChIKeyZOXKGFXDRYOGAV-UHFFFAOYSA-N
XLogP2.99
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.33
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-N-(4,4-dimethylpentyl)-5-oxopyrrolidine-3-carboxamide
CID 110421719
N-(3-acetamidopropyl)-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 110630800
1-(4-chlorophenyl)-N-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113187460
1-(3,4-dimethoxyphenyl)-N-[2-(2-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 110614916
1-(3,4-dimethoxyphenyl)-5-oxo-N-(2-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 110620533
1-(3,4-dimethoxyphenyl)-N-(2-methyl-2-piperidin-1-ylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 55647597
(3R)-1-(3-chlorophenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 29134608
1-(3,4-dimethoxyphenyl)-5-oxo-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 55567039
1-(3,4-dimethoxyphenyl)-5-oxo-N-[(6-propan-2-yloxy-3-pyridinyl)methyl]pyrrolidine-3-carboxamide
CID 55747251
1-(3,4-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 46586700
(3R)-N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 29128365
1-(3,4-dimethoxyphenyl)-5-oxo-N-pentan-3-ylpyrrolidine-3-carboxamide
CID 134060426

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide (CID 55723051) is N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is COc1ccc(N2CC(C(=O)NCCNc3ncc(Cl)cc3Cl)CC2=O)cc1OC.
What is the InChIKey of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is ZOXKGFXDRYOGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N4O4/c1-29-16-4-3-14(9-17(16)30-2)26-11-12(7-18(26)27)20(28)24-6-5-23-19-15(22)8-13(21)10-25-19/h3-4,8-10,12H,5-7,11H2,1-2H3,(H,23,25)(H,24,28).
What are the key properties of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 453.33 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1-(3,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55723051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).