(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium

C22H26N3OY- — CID 59782591

IUPAC(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium
SMILES[11CH3]N1CCN(c2ccccc2C[C@H]2CCN(c3cc[c-]cc3)C2=O)CC1.[Y]
InChIInChI=1S/C22H26N3O.Y/c1-23-13-15-24(16-14-23)21-10-6-5-7-18(21)17-19-11-12-25(22(19)26)20-8-3-2-4-9-20;/h3-10,19H,11-17H2,1H3;/q-1;/t19-;/m1./s1/i1-1;
InChIKeySWHMDHGLXALFJY-YCFQLMERSA-N
MW436.38 g/mol
LogP2.83
Rot. Bonds4

About (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium

(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium (PubChem CID 59782591) has the molecular formula C22H26N3OY- and a molecular weight of 436.38 g/mol. Its IUPAC name is (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium.

Molecular Properties

Compound Name(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium
PubChem CID59782591
Molecular FormulaC22H26N3OY-
Molecular Weight436.38 g/mol
Exact Mass436.13
IUPAC Name(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium
SMILES[11CH3]N1CCN(c2ccccc2C[C@H]2CCN(c3cc[c-]cc3)C2=O)CC1.[Y]
InChIInChI=1S/C22H26N3O.Y/c1-23-13-15-24(16-14-23)21-10-6-5-7-18(21)17-19-11-12-25(22(19)26)20-8-3-2-4-9-20;/h3-10,19H,11-17H2,1H3;/q-1;/t19-;/m1./s1/i1-1;
InChIKeySWHMDHGLXALFJY-YCFQLMERSA-N
XLogP2.83
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium?
The IUPAC name of (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium (CID 59782591) is (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium.
What is the SMILES notation for (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium?
The canonical SMILES for (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium is [11CH3]N1CCN(c2ccccc2C[C@H]2CCN(c3cc[c-]cc3)C2=O)CC1.[Y].
What is the InChIKey of (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium?
The InChIKey is SWHMDHGLXALFJY-YCFQLMERSA-N. The full InChI is InChI=1S/C22H26N3O.Y/c1-23-13-15-24(16-14-23)21-10-6-5-7-18(21)17-19-11-12-25(22(19)26)20-8-3-2-4-9-20;/h3-10,19H,11-17H2,1H3;/q-1;/t19-;/m1./s1/i1-1;.
What are the key properties of (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium?
(3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium has a molecular weight of 436.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]-1-phenylpyrrolidin-2-one;yttrium is sourced from PubChem (CID 59782591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).