(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

C29H35N3O4 — CID 42501552

IUPAC(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cc(OC)ccc3OC)CC2)C1=O
InChIInChI=1S/C29H35N3O4/c1-4-5-17-32-27(33)29(30-28(32)34,16-13-22-9-7-6-8-10-22)24-14-18-31(19-15-24)21-23-20-25(35-2)11-12-26(23)36-3/h6-12,20,24H,13-19,21H2,1-3H3,(H,30,34)/t29-/m0/s1
InChIKeyBYADKENOXGDHMW-LJAQVGFWSA-N
MW489.62 g/mol
LogP3.86
Rot. Bonds9

About (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione

(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (PubChem CID 42501552) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
PubChem CID42501552
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
SMILESCC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cc(OC)ccc3OC)CC2)C1=O
InChIInChI=1S/C29H35N3O4/c1-4-5-17-32-27(33)29(30-28(32)34,16-13-22-9-7-6-8-10-22)24-14-18-31(19-15-24)21-23-20-25(35-2)11-12-26(23)36-3/h6-12,20,24H,13-19,21H2,1-3H3,(H,30,34)/t29-/m0/s1
InChIKeyBYADKENOXGDHMW-LJAQVGFWSA-N
XLogP3.86
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[1-[(2,4-difluorophenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 45199955
(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42273195
3-but-2-ynyl-5-(2-phenylethyl)-5-[1-(pyridin-2-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45179361
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-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione
CID 118760432
(5R)-3-but-2-ynyl-5-[(3-fluorophenyl)methyl]-5-[1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 26274397
(5R)-3-but-2-ynyl-5-[1-(cyclohexanecarbonyl)piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42380464
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-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
CID 45170074
(5S)-3-but-2-ynyl-5-[1-[(3,4-dimethylphenyl)methyl]piperidin-4-yl]-5-[(3-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 42459377
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 (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The IUPAC name of (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione (CID 42501552) is (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cc(OC)ccc3OC)CC2)C1=O.
What is the InChIKey of (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
The InChIKey is BYADKENOXGDHMW-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-4-5-17-32-27(33)29(30-28(32)34,16-13-22-9-7-6-8-10-22)24-14-18-31(19-15-24)21-23-20-25(35-2)11-12-26(23)36-3/h6-12,20,24H,13-19,21H2,1-3H3,(H,30,34)/t29-/m0/s1.
What are the key properties of (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione?
(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione has a molecular weight of 489.62 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione is sourced from PubChem (CID 42501552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).