(5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C27H22N4O5 — CID 135923256

IUPAC(5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(C)c4O)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H22N4O5/c1-16-4-3-5-20(23(16)32)22-9-6-17(13-28-22)10-11-27(25(34)29-26(35)30-27)15-31-14-18-7-8-19(36-2)12-21(18)24(31)33/h3-9,12-13,32H,14-15H2,1-2H3,(H2,29,30,34,35)/t27-/m1/s1
InChIKeyBKKNBCQLEKOTQY-HHHXNRCGSA-N
MW482.50 g/mol
LogP2.36
Rot. Bonds4

About (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 135923256) has the molecular formula C27H22N4O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID135923256
Molecular FormulaC27H22N4O5
Molecular Weight482.50 g/mol
Exact Mass482.16
IUPAC Name(5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(C)c4O)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H22N4O5/c1-16-4-3-5-20(23(16)32)22-9-6-17(13-28-22)10-11-27(25(34)29-26(35)30-27)15-31-14-18-7-8-19(36-2)12-21(18)24(31)33/h3-9,12-13,32H,14-15H2,1-2H3,(H2,29,30,34,35)/t27-/m1/s1
InChIKeyBKKNBCQLEKOTQY-HHHXNRCGSA-N
XLogP2.36
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 135923256) is (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(C)c4O)nc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is BKKNBCQLEKOTQY-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H22N4O5/c1-16-4-3-5-20(23(16)32)22-9-6-17(13-28-22)10-11-27(25(34)29-26(35)30-27)15-31-14-18-7-8-19(36-2)12-21(18)24(31)33/h3-9,12-13,32H,14-15H2,1-2H3,(H2,29,30,34,35)/t27-/m1/s1.
What are the key properties of (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 482.50 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[6-(2-hydroxy-3-methylphenyl)-3-pyridinyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 135923256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).