(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C28H28N8O5 — CID 70234871

IUPAC(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N(c5cn[nH]c5)C5CCNCC5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C28H28N8O5/c1-40-19-3-2-16-14-35(25(37)20(16)10-19)15-28(26(38)33-27(39)34-28)23-11-21-22(41-23)4-5-24(32-21)36(18-12-30-31-13-18)17-6-8-29-9-7-17/h2-5,10-13,17,29H,6-9,14-15H2,1H3,(H,30,31)(H2,33,34,38,39)/t28-/m0/s1
InChIKeyAODHUACGSXASNY-NDEPHWFRSA-N
MW556.58 g/mol
LogP2.14
Rot. Bonds7

About (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 70234871) has the molecular formula C28H28N8O5 and a molecular weight of 556.58 g/mol. Its IUPAC name is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
PubChem CID70234871
Molecular FormulaC28H28N8O5
Molecular Weight556.58 g/mol
Exact Mass556.22
IUPAC Name(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N(c5cn[nH]c5)C5CCNCC5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C28H28N8O5/c1-40-19-3-2-16-14-35(25(37)20(16)10-19)15-28(26(38)33-27(39)34-28)23-11-21-22(41-23)4-5-24(32-21)36(18-12-30-31-13-18)17-6-8-29-9-7-17/h2-5,10-13,17,29H,6-9,14-15H2,1H3,(H,30,31)(H2,33,34,38,39)/t28-/m0/s1
InChIKeyAODHUACGSXASNY-NDEPHWFRSA-N
XLogP2.14
TPSA157.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.58
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 70234871) is (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4nc(N(c5cn[nH]c5)C5CCNCC5)ccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
The InChIKey is AODHUACGSXASNY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28N8O5/c1-40-19-3-2-16-14-35(25(37)20(16)10-19)15-28(26(38)33-27(39)34-28)23-11-21-22(41-23)4-5-24(32-21)36(18-12-30-31-13-18)17-6-8-29-9-7-17/h2-5,10-13,17,29H,6-9,14-15H2,1H3,(H,30,31)(H2,33,34,38,39)/t28-/m0/s1.
What are the key properties of (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?
(5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 556.58 g/mol, XLogP of 2.14, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-[piperidin-4-yl(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70234871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).