(5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

C21H24N4O3 — CID 95213369

IUPAC(5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESCc1ccc(O)c(CN2CCC([C@@]3(c4cccnc4)NC(=O)NC3=O)CC2)c1
InChIInChI=1S/C21H24N4O3/c1-14-4-5-18(26)15(11-14)13-25-9-6-16(7-10-25)21(17-3-2-8-22-12-17)19(27)23-20(28)24-21/h2-5,8,11-12,16,26H,6-7,9-10,13H2,1H3,(H2,23,24,27,28)/t21-/m0/s1
InChIKeyWGMWSOVKRMSJBN-NRFANRHFSA-N
MW380.45 g/mol
LogP2.04
Rot. Bonds4

About (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione

(5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione (PubChem CID 95213369) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione
PubChem CID95213369
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name(5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione
SMILESCc1ccc(O)c(CN2CCC([C@@]3(c4cccnc4)NC(=O)NC3=O)CC2)c1
InChIInChI=1S/C21H24N4O3/c1-14-4-5-18(26)15(11-14)13-25-9-6-16(7-10-25)21(17-3-2-8-22-12-17)19(27)23-20(28)24-21/h2-5,8,11-12,16,26H,6-7,9-10,13H2,1H3,(H2,23,24,27,28)/t21-/m0/s1
InChIKeyWGMWSOVKRMSJBN-NRFANRHFSA-N
XLogP2.04
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione (CID 95213369) is (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione is Cc1ccc(O)c(CN2CCC([C@@]3(c4cccnc4)NC(=O)NC3=O)CC2)c1.
What is the InChIKey of (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione?
The InChIKey is WGMWSOVKRMSJBN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-14-4-5-18(26)15(11-14)13-25-9-6-16(7-10-25)21(17-3-2-8-22-12-17)19(27)23-20(28)24-21/h2-5,8,11-12,16,26H,6-7,9-10,13H2,1H3,(H2,23,24,27,28)/t21-/m0/s1.
What are the key properties of (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione?
(5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione has a molecular weight of 380.45 g/mol, XLogP of 2.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-4-yl]-5-pyridin-3-ylimidazolidine-2,4-dione is sourced from PubChem (CID 95213369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).