[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone

C29H34ClN3O5 — CID 142747253

About [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone (PubChem CID 142747253) has the molecular formula C29H34ClN3O5 and a molecular weight of 540.06 g/mol. Its IUPAC name is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone.

Molecular Properties

• Compound Name: [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone
• PubChem CID: 142747253
• Molecular Formula: C29H34ClN3O5
• Molecular Weight: 540.06 g/mol
• Exact Mass: 539.22
• IUPAC Name: [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone
• SMILES: COc1ccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)cc1OC
• InChI: InChI=1S/C29H34ClN3O5/c1-35-26-6-4-21(18-28(26)36-2)24-7-8-27(38-24)29(34)33-15-13-32(14-16-33)19-20-3-5-25(23(30)17-20)37-22-9-11-31-12-10-22/h3-8,17-18,22,31H,9-16,19H2,1-2H3
• InChIKey: HUDLHXYNACPDGC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 76.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.06
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone?

The IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone (CID 142747253) is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone.

What is the SMILES notation for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone?

The canonical SMILES for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone is COc1ccc(-c2ccc(C(=O)N3CCN(Cc4ccc(OC5CCNCC5)c(Cl)c4)CC3)o2)cc1OC.

What is the InChIKey of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone?

The InChIKey is HUDLHXYNACPDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN3O5/c1-35-26-6-4-21(18-28(26)36-2)24-7-8-27(38-24)29(34)33-15-13-32(14-16-33)19-20-3-5-25(23(30)17-20)37-22-9-11-31-12-10-22/h3-8,17-18,22,31H,9-16,19H2,1-2H3.

What are the key properties of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone?

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone has a molecular weight of 540.06 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone is sourced from PubChem (CID 142747253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).