1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

C39H53N3O2 — CID 22866184

About 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone

1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (PubChem CID 22866184) has the molecular formula C39H53N3O2 and a molecular weight of 595.87 g/mol. Its IUPAC name is 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• PubChem CID: 22866184
• Molecular Formula: C39H53N3O2
• Molecular Weight: 595.87 g/mol
• Exact Mass: 595.41
• IUPAC Name: 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone
• SMILES: CC(C)Oc1cccc(CC(=O)N2CCCC[C@](CCN3CCC(N4CCCCC4)CC3)(c3cccc4ccccc34)C2)c1
• InChI: InChI=1S/C39H53N3O2/c1-31(2)44-35-15-10-12-32(28-35)29-38(43)42-24-9-6-20-39(30-42,37-17-11-14-33-13-4-5-16-36(33)37)21-27-40-25-18-34(19-26-40)41-22-7-3-8-23-41/h4-5,10-17,28,31,34H,3,6-9,18-27,29-30H2,1-2H3/t39-/m1/s1
• InChIKey: GUYDGXDRKRDLBN-LDLOPFEMSA-N
• XLogP: 7.46
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.87
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The IUPAC name of 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone (CID 22866184) is 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone.

What is the SMILES notation for 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The canonical SMILES for 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is CC(C)Oc1cccc(CC(=O)N2CCCC[C@](CCN3CCC(N4CCCCC4)CC3)(c3cccc4ccccc34)C2)c1.

What is the InChIKey of 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

The InChIKey is GUYDGXDRKRDLBN-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H53N3O2/c1-31(2)44-35-15-10-12-32(28-35)29-38(43)42-24-9-6-20-39(30-42,37-17-11-14-33-13-4-5-16-36(33)37)21-27-40-25-18-34(19-26-40)41-22-7-3-8-23-41/h4-5,10-17,28,31,34H,3,6-9,18-27,29-30H2,1-2H3/t39-/m1/s1.

What are the key properties of 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone?

1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone has a molecular weight of 595.87 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-naphthalen-1-yl-3-[2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]azepan-1-yl]-2-(3-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 22866184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).