2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone

C33H34N8O5 — CID 146328084

About 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone

2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone (PubChem CID 146328084) has the molecular formula C33H34N8O5 and a molecular weight of 622.69 g/mol. Its IUPAC name is 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
• PubChem CID: 146328084
• Molecular Formula: C33H34N8O5
• Molecular Weight: 622.69 g/mol
• Exact Mass: 622.27
• IUPAC Name: 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
• SMILES: COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3OC)n3ncc4c3nc(C)n3nc(-c5ccco5)nc43)CC2)cc1
• InChI: InChI=1S/C33H34N8O5/c1-22-35-31-26(32-36-30(37-40(22)32)28-9-6-18-46-28)21-34-41(31)29(25-7-4-5-8-27(25)44-3)33(42)39-16-14-38(15-17-39)23-10-12-24(13-11-23)45-20-19-43-2/h4-13,18,21,29H,14-17,19-20H2,1-3H3
• InChIKey: QCZPRUXYUGMELJ-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 125.28 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.69
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?

The IUPAC name of 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone (CID 146328084) is 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone.

What is the SMILES notation for 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?

The canonical SMILES for 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone is COCCOc1ccc(N2CCN(C(=O)C(c3ccccc3OC)n3ncc4c3nc(C)n3nc(-c5ccco5)nc43)CC2)cc1.

What is the InChIKey of 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?

The InChIKey is QCZPRUXYUGMELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N8O5/c1-22-35-31-26(32-36-30(37-40(22)32)28-9-6-18-46-28)21-34-41(31)29(25-7-4-5-8-27(25)44-3)33(42)39-16-14-38(15-17-39)23-10-12-24(13-11-23)45-20-19-43-2/h4-13,18,21,29H,14-17,19-20H2,1-3H3.

What are the key properties of 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone?

2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone has a molecular weight of 622.69 g/mol, XLogP of 4.01, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(furan-2-yl)-7-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-10-yl]-1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 146328084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).