4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde

C30H27N9O3 — CID 146327745

About 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde

4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde (PubChem CID 146327745) has the molecular formula C30H27N9O3 and a molecular weight of 561.61 g/mol. Its IUPAC name is 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde
• PubChem CID: 146327745
• Molecular Formula: C30H27N9O3
• Molecular Weight: 561.61 g/mol
• Exact Mass: 561.22
• IUPAC Name: 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde
• SMILES: CC(C(=O)N1CCN(c2ccc(C=O)cc2)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21
• InChI: InChI=1S/C30H27N9O3/c1-30(21-6-3-2-4-7-21,28(41)37-15-13-36(14-16-37)22-11-9-20(19-40)10-12-22)39-27-23(18-32-39)26-33-25(24-8-5-17-42-24)35-38(26)29(31)34-27/h2-12,17-19H,13-16H2,1H3,(H2,31,34)
• InChIKey: WLEUQNNHSWKVOG-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 140.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.61
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde?

The IUPAC name of 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde (CID 146327745) is 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde.

What is the SMILES notation for 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde?

The canonical SMILES for 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde is CC(C(=O)N1CCN(c2ccc(C=O)cc2)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21.

What is the InChIKey of 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde?

The InChIKey is WLEUQNNHSWKVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N9O3/c1-30(21-6-3-2-4-7-21,28(41)37-15-13-36(14-16-37)22-11-9-20(19-40)10-12-22)39-27-23(18-32-39)26-33-25(24-8-5-17-42-24)35-38(26)29(31)34-27/h2-12,17-19H,13-16H2,1H3,(H2,31,34).

What are the key properties of 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde?

4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde has a molecular weight of 561.61 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[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]-2-phenylpropanoyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 146327745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).