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

C30H35N3O3 — CID 42273195

IUPAC(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESC=CCOc1ccccc1CN1CCC([C@@]2(CCc3ccccc3)NC(=O)N(CC#CC)C2=O)CC1
InChIInChI=1S/C30H35N3O3/c1-3-5-19-33-28(34)30(31-29(33)35,18-15-24-11-7-6-8-12-24)26-16-20-32(21-17-26)23-25-13-9-10-14-27(25)36-22-4-2/h4,6-14,26H,2,15-23H2,1H3,(H,31,35)/t30-/m1/s1
InChIKeyAKIZKXBYGMWPFS-SSEXGKCCSA-N
MW485.63 g/mol
LogP4.41
Rot. Bonds10

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

(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42273195) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is (5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID42273195
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC Name(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESC=CCOc1ccccc1CN1CCC([C@@]2(CCc3ccccc3)NC(=O)N(CC#CC)C2=O)CC1
InChIInChI=1S/C30H35N3O3/c1-3-5-19-33-28(34)30(31-29(33)35,18-15-24-11-7-6-8-12-24)26-16-20-32(21-17-26)23-25-13-9-10-14-27(25)36-22-4-2/h4,6-14,26H,2,15-23H2,1H3,(H,31,35)/t30-/m1/s1
InChIKeyAKIZKXBYGMWPFS-SSEXGKCCSA-N
XLogP4.41
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42501552
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-[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-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione
CID 118760432
(5S)-5-(3-phenylpropyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42168111
(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
(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
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-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 42273195) is (5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is C=CCOc1ccccc1CN1CCC([C@@]2(CCc3ccccc3)NC(=O)N(CC#CC)C2=O)CC1.
What is the InChIKey of (5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is AKIZKXBYGMWPFS-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H35N3O3/c1-3-5-19-33-28(34)30(31-29(33)35,18-15-24-11-7-6-8-12-24)26-16-20-32(21-17-26)23-25-13-9-10-14-27(25)36-22-4-2/h4,6-14,26H,2,15-23H2,1H3,(H,31,35)/t30-/m1/s1.
What are the key properties of (5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
(5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 485.63 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-but-2-ynyl-5-(2-phenylethyl)-5-[1-[(2-prop-2-enoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42273195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).