methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C25H26ClN3O4 — CID 42676898

IUPACmethyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(CCc2ccccn2)C(=O)c2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C25H26ClN3O4/c1-16-22(17(2)28(3)23(16)25(32)33-4)21(30)15-29(14-12-20-7-5-6-13-27-20)24(31)18-8-10-19(26)11-9-18/h5-11,13H,12,14-15H2,1-4H3
InChIKeyWQHBMQKTGZCNNQ-UHFFFAOYSA-N
MW467.95 g/mol
LogP4.04
Rot. Bonds8

About methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42676898) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42676898
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Namemethyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESCOC(=O)c1c(C)c(C(=O)CN(CCc2ccccn2)C(=O)c2ccc(Cl)cc2)c(C)n1C
InChIInChI=1S/C25H26ClN3O4/c1-16-22(17(2)28(3)23(16)25(32)33-4)21(30)15-29(14-12-20-7-5-6-13-27-20)24(31)18-8-10-19(26)11-9-18/h5-11,13H,12,14-15H2,1-4H3
InChIKeyWQHBMQKTGZCNNQ-UHFFFAOYSA-N
XLogP4.04
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677021
ethyl 1,3,5-trimethyl-4-[2-[3-methylbutanoyl(2-pyridin-2-ylethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42672574
ethyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672188
methyl 4-[2-[(4-chlorobenzoyl)-propylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677784
methyl 4-[2-[(4-methoxybenzoyl)-(pyridin-4-ylmethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42823171
ethyl 1,3,5-trimethyl-4-[2-(2-pyridin-2-ylethylamino)acetyl]pyrrole-2-carboxylate
CID 42821142
methyl 4-[2-[(3-fluorobenzoyl)-propylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675911
methyl 4-[2-[benzoyl(cyclopropyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675895
methyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-(oxolan-2-ylmethyl)amino]acetyl]pyrrole-2-carboxylate
CID 42676988
methyl 4-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42677909
methyl 3,5-dimethyl-4-[2-[2-methylpropanoyl(2-pyridin-2-ylethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672830
methyl 4-[2-(2-chlorophenoxy)acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 46044252

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42676898) is methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is COC(=O)c1c(C)c(C(=O)CN(CCc2ccccn2)C(=O)c2ccc(Cl)cc2)c(C)n1C.
What is the InChIKey of methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is WQHBMQKTGZCNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-16-22(17(2)28(3)23(16)25(32)33-4)21(30)15-29(14-12-20-7-5-6-13-27-20)24(31)18-8-10-19(26)11-9-18/h5-11,13H,12,14-15H2,1-4H3.
What are the key properties of methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-chlorobenzoyl)-(2-pyridin-2-ylethyl)amino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42676898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).