(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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Related Compounds

(3R)-1-phenyl-3-[(2-piperazin-1-ylphenyl)methyl]pyrrolidin-2-one;yttrium
CID 59782565
3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one;hydrochloride
CID 22343561
(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-(111C)methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 59782576
1-[5-(1-hydroxycyclopentyl)-2-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 11590165
(3R)-1-[6-[(2S)-2,3-dihydroxypentan-3-yl]-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 71090874
(3R)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 123360822
1-[4-(2-methoxypropan-2-yl)phenyl]-3-[(2-piperidin-1-ylphenyl)methyl]pyrrolidin-2-one
CID 123434168
(3S)-1-[4-(2-methoxypropan-2-yl)phenyl]-3-[[2-(4-methylsulfanylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 143260616
(2R)-4-(4-tert-butylphenyl)-2-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]morpholin-3-one
CID 15984336
(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;(3S)-1-[6-(3-hydroxypentan-3-yl)-3-pyridinyl]-3-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]pyrrolidin-2-one
CID 15984415
1-[4-(1-methoxycyclobutyl)phenyl]-3-[[3-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]pyrrolidin-2-one
CID 11953047
1-methyl-4-[2-(piperidin-4-ylmethyl)phenyl]piperazine
CID 117436744

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).