N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide

C27H26N4O3 — CID 46070010

About N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide

N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide (PubChem CID 46070010) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide
• PubChem CID: 46070010
• Molecular Formula: C27H26N4O3
• Molecular Weight: 454.53 g/mol
• Exact Mass: 454.20
• IUPAC Name: N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(CC(=O)Nc2cccc(N3CCCN(Cc4ccccc4C#N)C3=O)c2)c1
• InChI: InChI=1S/C27H26N4O3/c1-34-25-12-4-7-20(15-25)16-26(32)29-23-10-5-11-24(17-23)31-14-6-13-30(27(31)33)19-22-9-3-2-8-21(22)18-28/h2-5,7-12,15,17H,6,13-14,16,19H2,1H3,(H,29,32)
• InChIKey: PHFZRUQZSUODMC-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.53
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide?

The IUPAC name of N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide (CID 46070010) is N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide.

What is the SMILES notation for N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide?

The canonical SMILES for N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide is COc1cccc(CC(=O)Nc2cccc(N3CCCN(Cc4ccccc4C#N)C3=O)c2)c1.

What is the InChIKey of N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide?

The InChIKey is PHFZRUQZSUODMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-34-25-12-4-7-20(15-25)16-26(32)29-23-10-5-11-24(17-23)31-14-6-13-30(27(31)33)19-22-9-3-2-8-21(22)18-28/h2-5,7-12,15,17H,6,13-14,16,19H2,1H3,(H,29,32).

What are the key properties of N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide?

N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide has a molecular weight of 454.53 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(2-cyanophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 46070010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).