(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C27H35N3O3 — CID 42380464

IUPAC(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3CCCCC3)CC2)C1=O
InChIInChI=1S/C27H35N3O3/c1-2-3-18-30-25(32)27(28-26(30)33,17-14-21-10-6-4-7-11-21)23-15-19-29(20-16-23)24(31)22-12-8-5-9-13-22/h4,6-7,10-11,22-23H,5,8-9,12-20H2,1H3,(H,28,33)/t27-/m1/s1
InChIKeyIMIHMQZIYFIABG-HHHXNRCGSA-N
MW449.60 g/mol
LogP3.75
Rot. Bonds6

About (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 42380464) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID42380464
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Name(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3CCCCC3)CC2)C1=O
InChIInChI=1S/C27H35N3O3/c1-2-3-18-30-25(32)27(28-26(30)33,17-14-21-10-6-4-7-11-21)23-15-19-29(20-16-23)24(31)22-12-8-5-9-13-22/h4,6-7,10-11,22-23H,5,8-9,12-20H2,1H3,(H,28,33)/t27-/m1/s1
InChIKeyIMIHMQZIYFIABG-HHHXNRCGSA-N
XLogP3.75
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-but-2-ynyl-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione
CID 118760432
3-but-2-ynyl-5-[1-[2-(3-fluorophenyl)acetyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45177624
3-but-2-ynyl-5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45171654
3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(2-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45197542
3-but-2-ynyl-5-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45199955
(5S)-3-but-2-ynyl-5-[1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 42343846
(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42273195
(5R)-3-[2-(dimethylamino)ethyl]-5-[1-(4-methylbenzoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 26281178
5-[1-(4-chlorobenzoyl)piperidin-4-yl]-3-[2-(dimethylamino)ethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45216723
3-[2-(dimethylamino)ethyl]-5-[1-(3-methylbutanoyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 118756780
(5S)-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-3-[3-(dimethylamino)propyl]-5-[(2-methylphenyl)methyl]imidazolidine-2,4-dione
CID 42342271
3-but-2-ynyl-5-[1-[3-(furan-2-yl)-2-methylprop-2-enyl]piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 171138178

Frequently Asked Questions

What is the IUPAC name of (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 42380464) is (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3CCCCC3)CC2)C1=O.
What is the InChIKey of (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is IMIHMQZIYFIABG-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-2-3-18-30-25(32)27(28-26(30)33,17-14-21-10-6-4-7-11-21)23-15-19-29(20-16-23)24(31)22-12-8-5-9-13-22/h4,6-7,10-11,22-23H,5,8-9,12-20H2,1H3,(H,28,33)/t27-/m1/s1.
What are the key properties of (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 449.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42380464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).