1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone

C25H28N2O4 — CID 8756068

IUPAC1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)CN[C@@H](c2ccccc2)c2ccco2)c1
InChIInChI=1S/C25H28N2O4/c1-29-19-12-13-22(30-2)20(16-19)21-10-6-14-27(21)24(28)17-26-25(23-11-7-15-31-23)18-8-4-3-5-9-18/h3-5,7-9,11-13,15-16,21,25-26H,6,10,14,17H2,1-2H3/t21-,25-/m0/s1
InChIKeyHTGAPZUBQKIVCC-OFVILXPXSA-N
MW420.51 g/mol
LogP4.34
Rot. Bonds8

About 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone

1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone (PubChem CID 8756068) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone
PubChem CID8756068
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)CN[C@@H](c2ccccc2)c2ccco2)c1
InChIInChI=1S/C25H28N2O4/c1-29-19-12-13-22(30-2)20(16-19)21-10-6-14-27(21)24(28)17-26-25(23-11-7-15-31-23)18-8-4-3-5-9-18/h3-5,7-9,11-13,15-16,21,25-26H,6,10,14,17H2,1-2H3/t21-,25-/m0/s1
InChIKeyHTGAPZUBQKIVCC-OFVILXPXSA-N
XLogP4.34
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8598631
2-(benzhydrylamino)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841057
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 8636358
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxo-1-phenylpropyl]benzamide
CID 46636840
N-[(2S)-1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]furan-2-carboxamide
CID 29364402
(2S,3S)-2-[[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100135
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
1-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 51318852
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone?
The IUPAC name of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone (CID 8756068) is 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone.
What is the SMILES notation for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone?
The canonical SMILES for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone is COc1ccc(OC)c([C@@H]2CCCN2C(=O)CN[C@@H](c2ccccc2)c2ccco2)c1.
What is the InChIKey of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone?
The InChIKey is HTGAPZUBQKIVCC-OFVILXPXSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-29-19-12-13-22(30-2)20(16-19)21-10-6-14-27(21)24(28)17-26-25(23-11-7-15-31-23)18-8-4-3-5-9-18/h3-5,7-9,11-13,15-16,21,25-26H,6,10,14,17H2,1-2H3/t21-,25-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone?
1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone has a molecular weight of 420.51 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[(S)-furan-2-yl(phenyl)methyl]amino]ethanone is sourced from PubChem (CID 8756068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).