(5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione

C27H30N4O4 — CID 26361612

IUPAC(5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione
SMILESO=C(/C=C/c1ccccc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1
InChIInChI=1S/C27H30N4O4/c32-24(12-11-20-7-2-1-3-8-20)30-16-13-21(14-17-30)27(23-10-4-5-15-28-23)25(33)31(26(34)29-27)19-22-9-6-18-35-22/h1-5,7-8,10-12,15,21-22H,6,9,13-14,16-19H2,(H,29,34)/b12-11+/t22-,27+/m0/s1
InChIKeyQTNIEESGAXGHPE-ZQPKJLFKSA-N
MW474.56 g/mol
LogP2.96
Rot. Bonds6

About (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione

(5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione (PubChem CID 26361612) has the molecular formula C27H30N4O4 and a molecular weight of 474.56 g/mol. Its IUPAC name is (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione
PubChem CID26361612
Molecular FormulaC27H30N4O4
Molecular Weight474.56 g/mol
Exact Mass474.23
IUPAC Name(5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione
SMILESO=C(/C=C/c1ccccc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1
InChIInChI=1S/C27H30N4O4/c32-24(12-11-20-7-2-1-3-8-20)30-16-13-21(14-17-30)27(23-10-4-5-15-28-23)25(33)31(26(34)29-27)19-22-9-6-18-35-22/h1-5,7-8,10-12,15,21-22H,6,9,13-14,16-19H2,(H,29,34)/b12-11+/t22-,27+/m0/s1
InChIKeyQTNIEESGAXGHPE-ZQPKJLFKSA-N
XLogP2.96
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42432477
5-[1-[2-(4-chlorophenyl)acetyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-pyridin-2-ylimidazolidine-2,4-dione
CID 45233140
(5R)-5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 26351019
(5R)-5-[1-[2-(2-methylphenyl)acetyl]piperidin-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 26351024
(5S)-5-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 26350498
(5S)-5-[1-(3-cyclohexylpropanoyl)piperidin-4-yl]-3-[[(2S)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42485301
3-(oxolan-2-ylmethyl)-5-pyridin-2-yl-5-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45197451
(5R)-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42332168
(5S)-5-(1-benzylpiperidin-4-yl)-3-[[(2R)-oxolan-2-yl]methyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42340144
5-[1-[2-(2,3-difluorophenyl)acetyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-pyridin-2-ylimidazolidine-2,4-dione
CID 45230238
(5S)-3-[[(2R)-oxolan-2-yl]methyl]-5-[1-(3-phenylpropyl)piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 42438417
5-[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-pyridin-2-ylimidazolidine-2,4-dione
CID 45180616

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione (CID 26361612) is (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione is O=C(/C=C/c1ccccc1)N1CCC([C@]2(c3ccccn3)NC(=O)N(C[C@@H]3CCCO3)C2=O)CC1.
What is the InChIKey of (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione?
The InChIKey is QTNIEESGAXGHPE-ZQPKJLFKSA-N. The full InChI is InChI=1S/C27H30N4O4/c32-24(12-11-20-7-2-1-3-8-20)30-16-13-21(14-17-30)27(23-10-4-5-15-28-23)25(33)31(26(34)29-27)19-22-9-6-18-35-22/h1-5,7-8,10-12,15,21-22H,6,9,13-14,16-19H2,(H,29,34)/b12-11+/t22-,27+/m0/s1.
What are the key properties of (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione?
(5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione has a molecular weight of 474.56 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[[(2S)-oxolan-2-yl]methyl]-5-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]-5-pyridin-2-ylimidazolidine-2,4-dione is sourced from PubChem (CID 26361612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).