(2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one

C26H35N3O3 — CID 25383842

About (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one

(2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one (PubChem CID 25383842) has the molecular formula C26H35N3O3 and a molecular weight of 437.58 g/mol. Its IUPAC name is (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one.

Molecular Properties

• Compound Name: (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
• PubChem CID: 25383842
• Molecular Formula: C26H35N3O3
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.27
• IUPAC Name: (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
• SMILES: COc1ccc2cc([C@@H](C)C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)ccc2c1
• InChI: InChI=1S/C26H35N3O3/c1-20(21-7-8-23-18-24(32-2)10-9-22(23)17-21)26(31)29-15-13-27(14-16-29)19-25(30)28-11-5-3-4-6-12-28/h7-10,17-18,20H,3-6,11-16,19H2,1-2H3/t20-/m1/s1
• InChIKey: AYPUEBBMGNKETK-HXUWFJFHSA-N
• XLogP: 3.50
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?

The IUPAC name of (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one (CID 25383842) is (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one.

What is the SMILES notation for (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?

The canonical SMILES for (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one is COc1ccc2cc([C@@H](C)C(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)ccc2c1.

What is the InChIKey of (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?

The InChIKey is AYPUEBBMGNKETK-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H35N3O3/c1-20(21-7-8-23-18-24(32-2)10-9-22(23)17-21)26(31)29-15-13-27(14-16-29)19-25(30)28-11-5-3-4-6-12-28/h7-10,17-18,20H,3-6,11-16,19H2,1-2H3/t20-/m1/s1.

What are the key properties of (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one?

(2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one has a molecular weight of 437.58 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one is sourced from PubChem (CID 25383842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).