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

C26H26FN5O4 — CID 46198867

IUPAC(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H26FN5O4/c1-36-20-8-6-18-14-32(23(33)21(18)22(20)27)16-26(24(34)29-25(35)30-26)10-9-17-5-7-19(28-13-17)15-31-11-3-2-4-12-31/h5-8,13H,2-4,11-12,14-16H2,1H3,(H2,29,30,34,35)/t26-/m1/s1
InChIKeyJGZTVRZGAMHMDD-AREMUKBSSA-N
MW491.52 g/mol
LogP1.80
Rot. Bonds5

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

(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (PubChem CID 46198867) has the molecular formula C26H26FN5O4 and a molecular weight of 491.52 g/mol. Its IUPAC name is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
PubChem CID46198867
Molecular FormulaC26H26FN5O4
Molecular Weight491.52 g/mol
Exact Mass491.20
IUPAC Name(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)NC(=O)NC1=O)C2
InChIInChI=1S/C26H26FN5O4/c1-36-20-8-6-18-14-32(23(33)21(18)22(20)27)16-26(24(34)29-25(35)30-26)10-9-17-5-7-19(28-13-17)15-31-11-3-2-4-12-31/h5-8,13H,2-4,11-12,14-16H2,1H3,(H2,29,30,34,35)/t26-/m1/s1
InChIKeyJGZTVRZGAMHMDD-AREMUKBSSA-N
XLogP1.80
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.52
LogP ≤ 51.80
H-Bond Donors ≤ 52
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-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione (CID 46198867) is (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
The InChIKey is JGZTVRZGAMHMDD-AREMUKBSSA-N. The full InChI is InChI=1S/C26H26FN5O4/c1-36-20-8-6-18-14-32(23(33)21(18)22(20)27)16-26(24(34)29-25(35)30-26)10-9-17-5-7-19(28-13-17)15-31-11-3-2-4-12-31/h5-8,13H,2-4,11-12,14-16H2,1H3,(H2,29,30,34,35)/t26-/m1/s1.
What are the key properties of (5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione has a molecular weight of 491.52 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46198867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).