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

C31H26FN5O6 — CID 46200109

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(N5CCC(=O)CC5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H26FN5O6/c1-43-23-8-6-20-16-37(28(40)25(20)26(23)32)17-31(29(41)34-30(42)35-31)13-10-18-2-4-19(5-3-18)27-22(39)7-9-24(33-27)36-14-11-21(38)12-15-36/h2-9,39H,11-12,14-17H2,1H3,(H2,34,35,41,42)/t31-/m1/s1
InChIKeySSCTWNVPCAPXGN-WJOKGBTCSA-N
MW583.58 g/mol
LogP2.36
Rot. Bonds5

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

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46200109) has the molecular formula C31H26FN5O6 and a molecular weight of 583.58 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione
PubChem CID46200109
Molecular FormulaC31H26FN5O6
Molecular Weight583.58 g/mol
Exact Mass583.19
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(N5CCC(=O)CC5)ccc4O)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C31H26FN5O6/c1-43-23-8-6-20-16-37(28(40)25(20)26(23)32)17-31(29(41)34-30(42)35-31)13-10-18-2-4-19(5-3-18)27-22(39)7-9-24(33-27)36-14-11-21(38)12-15-36/h2-9,39H,11-12,14-17H2,1H3,(H2,34,35,41,42)/t31-/m1/s1
InChIKeySSCTWNVPCAPXGN-WJOKGBTCSA-N
XLogP2.36
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.58
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione (CID 46200109) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(N5CCC(=O)CC5)ccc4O)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is SSCTWNVPCAPXGN-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H26FN5O6/c1-43-23-8-6-20-16-37(28(40)25(20)26(23)32)17-31(29(41)34-30(42)35-31)13-10-18-2-4-19(5-3-18)27-22(39)7-9-24(33-27)36-14-11-21(38)12-15-36/h2-9,39H,11-12,14-17H2,1H3,(H2,34,35,41,42)/t31-/m1/s1.
What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 583.58 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[4-[3-hydroxy-6-(4-oxopiperidin-1-yl)-2-pyridinyl]phenyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).