1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one

C28H28N2O3 — CID 89341199

IUPAC1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one
SMILESC=C(Nc1ccc(C)c(-c2ccc(N3CCCC3=O)cc2)c1)C1(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C28H28N2O3/c1-18-5-9-22(29-19(2)28(13-14-28)21-8-12-25(31)26(32)16-21)17-24(18)20-6-10-23(11-7-20)30-15-3-4-27(30)33/h5-12,16-17,29,31-32H,2-4,13-15H2,1H3
InChIKeyIUFQJGPVOCROSA-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.86
Rot. Bonds6

About 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one

1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one (PubChem CID 89341199) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one
PubChem CID89341199
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one
SMILESC=C(Nc1ccc(C)c(-c2ccc(N3CCCC3=O)cc2)c1)C1(c2ccc(O)c(O)c2)CC1
InChIInChI=1S/C28H28N2O3/c1-18-5-9-22(29-19(2)28(13-14-28)21-8-12-25(31)26(32)16-21)17-24(18)20-6-10-23(11-7-20)30-15-3-4-27(30)33/h5-12,16-17,29,31-32H,2-4,13-15H2,1H3
InChIKeyIUFQJGPVOCROSA-UHFFFAOYSA-N
XLogP5.86
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one (CID 89341199) is 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one is C=C(Nc1ccc(C)c(-c2ccc(N3CCCC3=O)cc2)c1)C1(c2ccc(O)c(O)c2)CC1.
What is the InChIKey of 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one?
The InChIKey is IUFQJGPVOCROSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-18-5-9-22(29-19(2)28(13-14-28)21-8-12-25(31)26(32)16-21)17-24(18)20-6-10-23(11-7-20)30-15-3-4-27(30)33/h5-12,16-17,29,31-32H,2-4,13-15H2,1H3.
What are the key properties of 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one?
1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one has a molecular weight of 440.54 g/mol, XLogP of 5.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[1-[1-(3,4-dihydroxyphenyl)cyclopropyl]ethenylamino]-2-methylphenyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 89341199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).