(5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C31H27N5O5 — CID 70889813

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

(5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 70889813) has the molecular formula C31H27N5O5 and a molecular weight of 549.59 g/mol. Its IUPAC name is (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• PubChem CID: 70889813
• Molecular Formula: C31H27N5O5
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.20
• IUPAC Name: (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1)C(=O)N(C[C@@]1(C#CC3=CC=C(C4=NC(c5cccnc5)=CCC4O)CC3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C31H27N5O5/c1-41-23-9-8-22-17-36(28(38)24(22)15-23)18-31(29(39)34-30(40)35-31)13-12-19-4-6-20(7-5-19)27-26(37)11-10-25(33-27)21-3-2-14-32-16-21/h2-4,6,8-10,14-16,26,37H,5,7,11,17-18H2,1H3,(H2,34,35,39,40)/t26?,31-/m1/s1
• InChIKey: IIGSZMUAAYAALU-VALFACCDSA-N
• XLogP: 2.52
• TPSA: 133.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 70889813) is (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]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#CC3=CC=C(C4=NC(c5cccnc5)=CCC4O)CC3)NC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

The InChIKey is IIGSZMUAAYAALU-VALFACCDSA-N. The full InChI is InChI=1S/C31H27N5O5/c1-41-23-9-8-22-17-36(28(38)24(22)15-23)18-31(29(39)34-30(40)35-31)13-12-19-4-6-20(7-5-19)27-26(37)11-10-25(33-27)21-3-2-14-32-16-21/h2-4,6,8-10,14-16,26,37H,5,7,11,17-18H2,1H3,(H2,34,35,39,40)/t26?,31-/m1/s1.

What are the key properties of (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?

(5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 549.59 g/mol, XLogP of 2.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-(3-hydroxy-6-pyridin-3-yl-3,4-dihydropyridin-2-yl)cyclohexa-1,3-dien-1-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 70889813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).