(3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

C25H34N2O4 — CID 42483067

IUPAC(3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
SMILESO=C(C[C@@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)N1CCC[C@@H](CO)C1
InChIInChI=1S/C25H34N2O4/c28-18-20-10-7-13-26(16-20)22(29)14-25(21-11-5-2-6-12-21)15-23(30)27(24(25)31)17-19-8-3-1-4-9-19/h2,5-6,11-12,19-20,28H,1,3-4,7-10,13-18H2/t20-,25+/m1/s1
InChIKeyZGHMUISCBYQPBB-NLFFAJNJSA-N
MW426.56 g/mol
LogP2.88
Rot. Bonds6

About (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione

(3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione (PubChem CID 42483067) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
PubChem CID42483067
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name(3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
SMILESO=C(C[C@@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)N1CCC[C@@H](CO)C1
InChIInChI=1S/C25H34N2O4/c28-18-20-10-7-13-26(16-20)22(29)14-25(21-11-5-2-6-12-21)15-23(30)27(24(25)31)17-19-8-3-1-4-9-19/h2,5-6,11-12,19-20,28H,1,3-4,7-10,13-18H2/t20-,25+/m1/s1
InChIKeyZGHMUISCBYQPBB-NLFFAJNJSA-N
XLogP2.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(cyclohexylmethyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 45174557
1-[2-[1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]acetyl]piperidine-4-carboxamide
CID 45182522
1-(cyclohexylmethyl)-3-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione
CID 45172528
2-[(3R)-1-(cyclohexylmethyl)-2,5-dioxo-3-phenylpyrrolidin-3-yl]-N-[(2S)-2-hydroxy-2-phenylethyl]-N-methylacetamide
CID 42455663
(3R)-3-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-phenyl-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 42437414
1-[2-[2,5-dioxo-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidin-3-yl]acetyl]piperidine-3-carboxamide
CID 45216462
(3R)-3-[2-[(3S)-3-methoxypiperidin-1-yl]-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 26355379
3-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-3-phenyl-1-(3-pyridin-3-yloxypropyl)pyrrolidine-2,5-dione
CID 45216583
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-oxo-2-(3-propanoylpiperidin-1-yl)ethyl]-3-phenylpyrrolidine-2,5-dione
CID 45182493
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
(3S)-3-[2-(azocan-1-yl)-2-oxoethyl]-3-phenyl-1-(pyridin-3-ylmethyl)pyrrolidine-2,5-dione
CID 42165590
(3R)-1-methyl-3-[2-[(3S)-3-(3-methylbutanoyl)piperidin-1-yl]-2-oxoethyl]-3-(4-phenylphenyl)pyrrolidine-2,5-dione
CID 42168052

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
The IUPAC name of (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione (CID 42483067) is (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
The canonical SMILES for (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione is O=C(C[C@@]1(c2ccccc2)CC(=O)N(CC2CCCCC2)C1=O)N1CCC[C@@H](CO)C1.
What is the InChIKey of (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
The InChIKey is ZGHMUISCBYQPBB-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H34N2O4/c28-18-20-10-7-13-26(16-20)22(29)14-25(21-11-5-2-6-12-21)15-23(30)27(24(25)31)17-19-8-3-1-4-9-19/h2,5-6,11-12,19-20,28H,1,3-4,7-10,13-18H2/t20-,25+/m1/s1.
What are the key properties of (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione?
(3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione has a molecular weight of 426.56 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclohexylmethyl)-3-[2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-3-phenylpyrrolidine-2,5-dione is sourced from PubChem (CID 42483067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).