N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide

C25H27N3O3 — CID 91955924

IUPACN-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccccc1CN1C(=O)CCC1C(=O)Nc1cccc(-n2c(C)ccc2C)c1
InChIInChI=1S/C25H27N3O3/c1-17-11-12-18(2)28(17)21-9-6-8-20(15-21)26-25(30)22-13-14-24(29)27(22)16-19-7-4-5-10-23(19)31-3/h4-12,15,22H,13-14,16H2,1-3H3,(H,26,30)
InChIKeyUKMDCKQUUVEAMN-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.23
Rot. Bonds6

About N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide

N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 91955924) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID91955924
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC NameN-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide
SMILESCOc1ccccc1CN1C(=O)CCC1C(=O)Nc1cccc(-n2c(C)ccc2C)c1
InChIInChI=1S/C25H27N3O3/c1-17-11-12-18(2)28(17)21-9-6-8-20(15-21)26-25(30)22-13-14-24(29)27(22)16-19-7-4-5-10-23(19)31-3/h4-12,15,22H,13-14,16H2,1-3H3,(H,26,30)
InChIKeyUKMDCKQUUVEAMN-UHFFFAOYSA-N
XLogP4.23
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide (CID 91955924) is N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is COc1ccccc1CN1C(=O)CCC1C(=O)Nc1cccc(-n2c(C)ccc2C)c1.
What is the InChIKey of N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is UKMDCKQUUVEAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-11-12-18(2)28(17)21-9-6-8-20(15-21)26-25(30)22-13-14-24(29)27(22)16-19-7-4-5-10-23(19)31-3/h4-12,15,22H,13-14,16H2,1-3H3,(H,26,30).
What are the key properties of N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide?
N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,5-dimethylpyrrol-1-yl)phenyl]-1-[(2-methoxyphenyl)methyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 91955924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).