(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

C31H42N2O7 — CID 10030569

About (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone

(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 10030569) has the molecular formula C31H42N2O7 and a molecular weight of 554.68 g/mol. Its IUPAC name is (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 10030569
• Molecular Formula: C31H42N2O7
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.30
• IUPAC Name: (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
• SMILES: CCOCC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)C1=Cc2cc(OC)c(OC)cc2CCC1
• InChI: InChI=1S/C31H42N2O7/c1-7-40-20-25-19-32(18-21-13-28(37-4)30(39-6)29(14-21)38-5)11-12-33(25)31(34)23-10-8-9-22-16-26(35-2)27(36-3)17-24(22)15-23/h13-17,25H,7-12,18-20H2,1-6H3
• InChIKey: XGFRTGLUOIYYLZ-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 78.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone (CID 10030569) is (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is CCOCC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)C1=Cc2cc(OC)c(OC)cc2CCC1.

What is the InChIKey of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is XGFRTGLUOIYYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O7/c1-7-40-20-25-19-32(18-21-13-28(37-4)30(39-6)29(14-21)38-5)11-12-33(25)31(34)23-10-8-9-22-16-26(35-2)27(36-3)17-24(22)15-23/h13-17,25H,7-12,18-20H2,1-6H3.

What are the key properties of (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone?

(2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 554.68 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3-dimethoxy-8,9-dihydro-7H-benzo[7]annulen-6-yl)-[2-(ethoxymethyl)-4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 10030569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).