3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

C28H28N2O4 — CID 91178030

About 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (PubChem CID 91178030) has the molecular formula C28H28N2O4 and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
• PubChem CID: 91178030
• Molecular Formula: C28H28N2O4
• Molecular Weight: 456.54 g/mol
• Exact Mass: 456.20
• IUPAC Name: 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
• SMILES: COc1cccc(C(=O)Nc2cccc(C(=O)CC3=NC(C)(C)Cc4ccc(OC)cc43)c2)c1
• InChI: InChI=1S/C28H28N2O4/c1-28(2)17-20-11-12-23(34-4)15-24(20)25(30-28)16-26(31)18-7-5-9-21(13-18)29-27(32)19-8-6-10-22(14-19)33-3/h5-15H,16-17H2,1-4H3,(H,29,32)
• InChIKey: FNOSSGAHBCQGEH-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.54
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

The IUPAC name of 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (CID 91178030) is 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

What is the SMILES notation for 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

The canonical SMILES for 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is COc1cccc(C(=O)Nc2cccc(C(=O)CC3=NC(C)(C)Cc4ccc(OC)cc43)c2)c1.

What is the InChIKey of 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

The InChIKey is FNOSSGAHBCQGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O4/c1-28(2)17-20-11-12-23(34-4)15-24(20)25(30-28)16-26(31)18-7-5-9-21(13-18)29-27(32)19-8-6-10-22(14-19)33-3/h5-15H,16-17H2,1-4H3,(H,29,32).

What are the key properties of 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?

3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide has a molecular weight of 456.54 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is sourced from PubChem (CID 91178030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).