1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C30H36N2O6 — CID 54428673

About 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 54428673) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 54428673
• Molecular Formula: C30H36N2O6
• Molecular Weight: 520.63 g/mol
• Exact Mass: 520.26
• IUPAC Name: 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc2cc(C(O)C(C)N3CCN(C(=O)C=Cc4cc(OC)c(OC)c(OC)c4)CC3)ccc2c1
• InChI: InChI=1S/C30H36N2O6/c1-20(29(34)24-8-7-23-19-25(35-2)10-9-22(23)18-24)31-12-14-32(15-13-31)28(33)11-6-21-16-26(36-3)30(38-5)27(17-21)37-4/h6-11,16-20,29,34H,12-15H2,1-5H3
• InChIKey: WFYDAJYYCHQNEK-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 80.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 54428673) is 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1ccc2cc(C(O)C(C)N3CCN(C(=O)C=Cc4cc(OC)c(OC)c(OC)c4)CC3)ccc2c1.

What is the InChIKey of 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is WFYDAJYYCHQNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O6/c1-20(29(34)24-8-7-23-19-25(35-2)10-9-22(23)18-24)31-12-14-32(15-13-31)28(33)11-6-21-16-26(36-3)30(38-5)27(17-21)37-4/h6-11,16-20,29,34H,12-15H2,1-5H3.

What are the key properties of 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 520.63 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54428673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).