1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

C27H34N2O3 — CID 108602452

IUPAC1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(C)c1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C27H34N2O3/c1-19(2)21-12-14-22(15-13-21)25-24(23(30)16-11-20-9-6-5-7-10-20)26(31)27(32)29(25)18-8-17-28(3)4/h5-7,9-10,12-15,19,25,31H,8,11,16-18H2,1-4H3
InChIKeyRXIMRMKTRUHGNR-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.66
Rot. Bonds10

About 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one

1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 108602452) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID108602452
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCC(C)c1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1
InChIInChI=1S/C27H34N2O3/c1-19(2)21-12-14-22(15-13-21)25-24(23(30)16-11-20-9-6-5-7-10-20)26(31)27(32)29(25)18-8-17-28(3)4/h5-7,9-10,12-15,19,25,31H,8,11,16-18H2,1-4H3
InChIKeyRXIMRMKTRUHGNR-UHFFFAOYSA-N
XLogP4.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619873
1-[2-(dimethylamino)ethyl]-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108643823
4-hydroxy-1-(3-methoxypropyl)-2-phenyl-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108640302
2-(4-chlorophenyl)-4-hydroxy-1-(3-methoxypropyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108641373
2-(4-chlorophenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-(2-propan-2-yloxyethyl)-2H-pyrrol-5-one
CID 108599952
1-[3-(dimethylamino)propyl]-2-(4-ethylphenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108649629
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108612639
2-(4-butoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-1-propyl-2H-pyrrol-5-one
CID 108636288
1-benzyl-4-hydroxy-3-(3-methylbutanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 4692036
4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-yloxyphenyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108720402
(5S)-1-[3-(dimethylamino)propyl]-4-[hydroxy(phenyl)methylidene]-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
CID 1315430
1-[3-(dimethylamino)propyl]-3-(2,2-dimethylpropanoyl)-4-hydroxy-2-phenyl-2H-pyrrol-5-one
CID 108640349

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 108602452) is 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is CC(C)c1ccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is RXIMRMKTRUHGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-19(2)21-12-14-22(15-13-21)25-24(23(30)16-11-20-9-6-5-7-10-20)26(31)27(32)29(25)18-8-17-28(3)4/h5-7,9-10,12-15,19,25,31H,8,11,16-18H2,1-4H3.
What are the key properties of 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 434.58 g/mol, XLogP of 4.66, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-4-hydroxy-3-(3-phenylpropanoyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108602452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).