2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one

C32H33N9O4 — CID 146327662

About 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one

2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one (PubChem CID 146327662) has the molecular formula C32H33N9O4 and a molecular weight of 607.68 g/mol. Its IUPAC name is 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one.

Molecular Properties

• Compound Name: 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one
• PubChem CID: 146327662
• Molecular Formula: C32H33N9O4
• Molecular Weight: 607.68 g/mol
• Exact Mass: 607.27
• IUPAC Name: 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one
• SMILES: COCCOc1ccc(N2CCN(C(=O)C(Cc3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
• InChI: InChI=1S/C32H33N9O4/c1-43-18-19-44-24-11-9-23(10-12-24)38-13-15-39(16-14-38)31(42)26(20-22-6-3-2-4-7-22)40-30-25(21-34-40)29-35-28(27-8-5-17-45-27)37-41(29)32(33)36-30/h2-12,17,21,26H,13-16,18-20H2,1H3,(H2,33,36)
• InChIKey: RRDMRQNLYJEELJ-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 142.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.68
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
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-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one?

The IUPAC name of 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one (CID 146327662) is 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one.

What is the SMILES notation for 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one?

The canonical SMILES for 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one is COCCOc1ccc(N2CCN(C(=O)C(Cc3ccccc3)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1.

What is the InChIKey of 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one?

The InChIKey is RRDMRQNLYJEELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N9O4/c1-43-18-19-44-24-11-9-23(10-12-24)38-13-15-39(16-14-38)31(42)26(20-22-6-3-2-4-7-22)40-30-25(21-34-40)29-35-28(27-8-5-17-45-27)37-41(29)32(33)36-30/h2-12,17,21,26H,13-16,18-20H2,1H3,(H2,33,36).

What are the key properties of 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one?

2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one has a molecular weight of 607.68 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-amino-4-(furan-2-yl)-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]-3-phenylpropan-1-one is sourced from PubChem (CID 146327662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).