(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione

C28H22N4O5 — CID 58041843

IUPAC(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)C(C)Oc3cccnc3-4)NC(=O)NC1=O)C2
InChIInChI=1S/C28H22N4O5/c1-16-21-12-17(5-8-20(21)24-23(37-16)4-3-11-29-24)9-10-28(26(34)30-27(35)31-28)15-32-14-18-6-7-19(36-2)13-22(18)25(32)33/h3-8,11-13,16H,14-15H2,1-2H3,(H2,30,31,34,35)/t16?,28-/m1/s1
InChIKeyAVFGPILHNKXGGS-GMTYSHBUSA-N
MW494.51 g/mol
LogP2.80
Rot. Bonds3

About (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione

(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione (PubChem CID 58041843) has the molecular formula C28H22N4O5 and a molecular weight of 494.51 g/mol. Its IUPAC name is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione
PubChem CID58041843
Molecular FormulaC28H22N4O5
Molecular Weight494.51 g/mol
Exact Mass494.16
IUPAC Name(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)C(C)Oc3cccnc3-4)NC(=O)NC1=O)C2
InChIInChI=1S/C28H22N4O5/c1-16-21-12-17(5-8-20(21)24-23(37-16)4-3-11-29-24)9-10-28(26(34)30-27(35)31-28)15-32-14-18-6-7-19(36-2)13-22(18)25(32)33/h3-8,11-13,16H,14-15H2,1-2H3,(H2,30,31,34,35)/t16?,28-/m1/s1
InChIKeyAVFGPILHNKXGGS-GMTYSHBUSA-N
XLogP2.80
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 52.80
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-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione (CID 58041843) is (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)C(C)Oc3cccnc3-4)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione?
The InChIKey is AVFGPILHNKXGGS-GMTYSHBUSA-N. The full InChI is InChI=1S/C28H22N4O5/c1-16-21-12-17(5-8-20(21)24-23(37-16)4-3-11-29-24)9-10-28(26(34)30-27(35)31-28)15-32-14-18-6-7-19(36-2)13-22(18)25(32)33/h3-8,11-13,16H,14-15H2,1-2H3,(H2,30,31,34,35)/t16?,28-/m1/s1.
What are the key properties of (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione?
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione has a molecular weight of 494.51 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(6-methyl-6H-isochromeno[4,3-b]pyridin-8-yl)ethynyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58041843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).