(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

C31H33N3O3 — CID 42436680

IUPAC(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESCc1ccccc1[C@@]1(CC(=O)N2CCC(Cc3ccccc3)CC2)CC(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C31H33N3O3/c1-23-8-5-6-12-27(23)31(20-29(36)34(30(31)37)22-26-11-7-15-32-21-26)19-28(35)33-16-13-25(14-17-33)18-24-9-3-2-4-10-24/h2-12,15,21,25H,13-14,16-20,22H2,1H3/t31-/m1/s1
InChIKeyLCRIHYXDHBXPHE-WJOKGBTCSA-N
MW495.62 g/mol
LogP4.46
Rot. Bonds7

About (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione

(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (PubChem CID 42436680) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
PubChem CID42436680
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
SMILESCc1ccccc1[C@@]1(CC(=O)N2CCC(Cc3ccccc3)CC2)CC(=O)N(Cc2cccnc2)C1=O
InChIInChI=1S/C31H33N3O3/c1-23-8-5-6-12-27(23)31(20-29(36)34(30(31)37)22-26-11-7-15-32-21-26)19-28(35)33-16-13-25(14-17-33)18-24-9-3-2-4-10-24/h2-12,15,21,25H,13-14,16-20,22H2,1H3/t31-/m1/s1
InChIKeyLCRIHYXDHBXPHE-WJOKGBTCSA-N
XLogP4.46
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetyl]piperazin-1-yl]propanamide
CID 29086549
N-benzyl-N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]acetamide
CID 45168626
N-methyl-2-[3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-(2-phenylethyl)acetamide
CID 45201004
ethyl 1-[2-[(3R)-1-benzyl-3-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]acetyl]piperidine-4-carboxylate
CID 42324913
3-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45185282
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590
(3S)-3-[2-[(2S)-2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 125165182
3-(2-methylphenyl)-3-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1-(pyridin-4-ylmethyl)pyrrolidine-2,5-dione
CID 45214420
1-(2-methoxyethyl)-3-(2-methylphenyl)-3-[2-oxo-2-(4-pyridin-3-yloxypiperidin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 118755128
(3R)-1-ethyl-3-[2-[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42248146
(3S)-1-ethyl-3-[2-[4-[(1R)-1-hydroxypropyl]piperidin-1-yl]-2-oxoethyl]-3-(2-methylphenyl)pyrrolidine-2,5-dione
CID 42248144
N-methyl-2-[(3S)-3-(2-methylphenyl)-2,5-dioxo-1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]-N-[(1S)-1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 42166097

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione (CID 42436680) is (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is Cc1ccccc1[C@@]1(CC(=O)N2CCC(Cc3ccccc3)CC2)CC(=O)N(Cc2cccnc2)C1=O.
What is the InChIKey of (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
The InChIKey is LCRIHYXDHBXPHE-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-23-8-5-6-12-27(23)31(20-29(36)34(30(31)37)22-26-11-7-15-32-21-26)19-28(35)33-16-13-25(14-17-33)18-24-9-3-2-4-10-24/h2-12,15,21,25H,13-14,16-20,22H2,1H3/t31-/m1/s1.
What are the key properties of (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione?
(3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione has a molecular weight of 495.62 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 42436680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).