(4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one

C28H34N2O3 — CID 89146208

IUPAC(4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one
SMILESC=C(N)c1cccc(N2C[C@@H](c3ccc(OC4CCCC4)c(OC4CCCC4)c3)CC2=O)c1
InChIInChI=1S/C28H34N2O3/c1-19(29)20-7-6-8-23(15-20)30-18-22(17-28(30)31)21-13-14-26(32-24-9-2-3-10-24)27(16-21)33-25-11-4-5-12-25/h6-8,13-16,22,24-25H,1-5,9-12,17-18,29H2/t22-/m0/s1
InChIKeyQYFNLZOYJKGSOZ-QFIPXVFZSA-N
MW446.59 g/mol
LogP5.78
Rot. Bonds7

About (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one

(4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one (PubChem CID 89146208) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one
PubChem CID89146208
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name(4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one
SMILESC=C(N)c1cccc(N2C[C@@H](c3ccc(OC4CCCC4)c(OC4CCCC4)c3)CC2=O)c1
InChIInChI=1S/C28H34N2O3/c1-19(29)20-7-6-8-23(15-20)30-18-22(17-28(30)31)21-13-14-26(32-24-9-2-3-10-24)27(16-21)33-25-11-4-5-12-25/h6-8,13-16,22,24-25H,1-5,9-12,17-18,29H2/t22-/m0/s1
InChIKeyQYFNLZOYJKGSOZ-QFIPXVFZSA-N
XLogP5.78
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one (CID 89146208) is (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one is C=C(N)c1cccc(N2C[C@@H](c3ccc(OC4CCCC4)c(OC4CCCC4)c3)CC2=O)c1.
What is the InChIKey of (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one?
The InChIKey is QYFNLZOYJKGSOZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-19(29)20-7-6-8-23(15-20)30-18-22(17-28(30)31)21-13-14-26(32-24-9-2-3-10-24)27(16-21)33-25-11-4-5-12-25/h6-8,13-16,22,24-25H,1-5,9-12,17-18,29H2/t22-/m0/s1.
What are the key properties of (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one?
(4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one has a molecular weight of 446.59 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3,4-dicyclopentyloxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 89146208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).