2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

C28H29N3O6 — CID 1112664

About 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide

2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (PubChem CID 1112664) has the molecular formula C28H29N3O6 and a molecular weight of 503.56 g/mol. Its IUPAC name is 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 1112664
• Molecular Formula: C28H29N3O6
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.21
• IUPAC Name: 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)COc2ccc([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2OC)cc1
• InChI: InChI=1S/C28H29N3O6/c1-28(2)12-20(32)26-23(13-28)37-27(30)19(14-29)25(26)16-5-10-21(22(11-16)35-4)36-15-24(33)31-17-6-8-18(34-3)9-7-17/h5-11,25H,12-13,15,30H2,1-4H3,(H,31,33)/t25-/m1/s1
• InChIKey: RCPYDETZDIDGSP-RUZDIDTESA-N
• XLogP: 4.17
• TPSA: 132.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide (CID 1112664) is 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?

The canonical SMILES for 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)COc2ccc([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CC(C)(C)C4)cc2OC)cc1.

What is the InChIKey of 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?

The InChIKey is RCPYDETZDIDGSP-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N3O6/c1-28(2)12-20(32)26-23(13-28)37-27(30)19(14-29)25(26)16-5-10-21(22(11-16)35-4)36-15-24(33)31-17-6-8-18(34-3)9-7-17/h5-11,25H,12-13,15,30H2,1-4H3,(H,31,33)/t25-/m1/s1.

What are the key properties of 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide?

2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide has a molecular weight of 503.56 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4R)-2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl]-2-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1112664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).