2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

C29H27N3O2 — CID 68717879

About 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile

2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (PubChem CID 68717879) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
• PubChem CID: 68717879
• Molecular Formula: C29H27N3O2
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.21
• IUPAC Name: 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile
• SMILES: COc1ccc2c(=O)n(CC(N)c3cccc4c3CCCC4)c(C#N)c(-c3ccccc3)c2c1
• InChI: InChI=1S/C29H27N3O2/c1-34-21-14-15-24-25(16-21)28(20-9-3-2-4-10-20)27(17-30)32(29(24)33)18-26(31)23-13-7-11-19-8-5-6-12-22(19)23/h2-4,7,9-11,13-16,26H,5-6,8,12,18,31H2,1H3
• InChIKey: JADAPRSLOTYLQX-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 81.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?

The IUPAC name of 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile (CID 68717879) is 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile.

What is the SMILES notation for 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?

The canonical SMILES for 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is COc1ccc2c(=O)n(CC(N)c3cccc4c3CCCC4)c(C#N)c(-c3ccccc3)c2c1.

What is the InChIKey of 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?

The InChIKey is JADAPRSLOTYLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-34-21-14-15-24-25(16-21)28(20-9-3-2-4-10-20)27(17-30)32(29(24)33)18-26(31)23-13-7-11-19-8-5-6-12-22(19)23/h2-4,7,9-11,13-16,26H,5-6,8,12,18,31H2,1H3.

What are the key properties of 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile?

2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile has a molecular weight of 449.55 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yl)ethyl]-6-methoxy-1-oxo-4-phenylisoquinoline-3-carbonitrile is sourced from PubChem (CID 68717879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).