4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione

C26H23ClN4O4 — CID 42484305

IUPAC4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C([C@H](O)c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1
InChIInChI=1S/C26H23ClN4O4/c27-20-8-2-1-6-18(20)23(32)26(35)30-13-11-29(12-14-30)21-9-3-7-19-22(21)25(34)31(24(19)33)16-17-5-4-10-28-15-17/h1-10,15,23,32H,11-14,16H2/t23-/m1/s1
InChIKeyXFUMHMKCBWCYRM-HSZRJFAPSA-N
MW490.95 g/mol
LogP2.91
Rot. Bonds5

About 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione

4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (PubChem CID 42484305) has the molecular formula C26H23ClN4O4 and a molecular weight of 490.95 g/mol. Its IUPAC name is 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
PubChem CID42484305
Molecular FormulaC26H23ClN4O4
Molecular Weight490.95 g/mol
Exact Mass490.14
IUPAC Name4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
SMILESO=C([C@H](O)c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1
InChIInChI=1S/C26H23ClN4O4/c27-20-8-2-1-6-18(20)23(32)26(35)30-13-11-29(12-14-30)21-9-3-7-19-22(21)25(34)31(24(19)33)16-17-5-4-10-28-15-17/h1-10,15,23,32H,11-14,16H2/t23-/m1/s1
InChIKeyXFUMHMKCBWCYRM-HSZRJFAPSA-N
XLogP2.91
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.95
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 95892145
4-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(pyridin-4-ylmethyl)isoindole-1,3-dione
CID 56859365
4-[4-(cyclohexanecarbonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
CID 42172121
2-[2-(4-fluorophenyl)ethyl]-4-[4-[(2S)-2-hydroxy-2-phenylacetyl]piperazin-1-yl]isoindole-1,3-dione
CID 42272800
2-[(3-fluorophenyl)methyl]-4-[4-(2-naphthalen-1-ylacetyl)piperazin-1-yl]isoindole-1,3-dione
CID 42430357
4-nitro-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 11000528
2-[(3-fluorophenyl)methyl]-4-[4-(morpholine-4-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 118757020
4-(4-acetylpiperazin-1-yl)-2-[(1,5-dimethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 126464278
2-[(4-methoxyphenyl)methyl]-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]isoindole-1,3-dione
CID 42167610
1-(pyridin-3-ylmethyl)benzo[cd]indol-2-one
CID 15023400
2-[(2-chlorophenyl)methyl]-4-(4-cyclopentylpiperazin-1-yl)isoindole-1,3-dione
CID 42484756
1-(2-chlorophenyl)-4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 134045069

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione (CID 42484305) is 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is O=C([C@H](O)c1ccccc1Cl)N1CCN(c2cccc3c2C(=O)N(Cc2cccnc2)C3=O)CC1.
What is the InChIKey of 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
The InChIKey is XFUMHMKCBWCYRM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H23ClN4O4/c27-20-8-2-1-6-18(20)23(32)26(35)30-13-11-29(12-14-30)21-9-3-7-19-22(21)25(34)31(24(19)33)16-17-5-4-10-28-15-17/h1-10,15,23,32H,11-14,16H2/t23-/m1/s1.
What are the key properties of 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione?
4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione has a molecular weight of 490.95 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 42484305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).