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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one

C29H35N9O6 — CID 146328057

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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one (PubChem CID 146328057) has the molecular formula C29H35N9O6 and a molecular weight of 605.66 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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one
• PubChem CID: 146328057
• Molecular Formula: C29H35N9O6
• Molecular Weight: 605.66 g/mol
• Exact Mass: 605.27
• 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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one
• SMILES: COCCOCCOc1ccc(N2CCN(C(=O)C(COC)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
• InChI: InChI=1S/C29H35N9O6/c1-40-14-15-42-16-17-43-21-7-5-20(6-8-21)35-9-11-36(12-10-35)28(39)23(19-41-2)37-27-22(18-31-37)26-32-25(24-4-3-13-44-24)34-38(26)29(30)33-27/h3-8,13,18,23H,9-12,14-17,19H2,1-2H3,(H2,30,33)
• InChIKey: ZWKJQOLJNHRVBK-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 160.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.66
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one (CID 146328057) 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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one is COCCOCCOc1ccc(N2CCN(C(=O)C(COC)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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one?

The InChIKey is ZWKJQOLJNHRVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O6/c1-40-14-15-42-16-17-43-21-7-5-20(6-8-21)35-9-11-36(12-10-35)28(39)23(19-41-2)37-27-22(18-31-37)26-32-25(24-4-3-13-44-24)34-38(26)29(30)33-27/h3-8,13,18,23H,9-12,14-17,19H2,1-2H3,(H2,30,33).

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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one has a molecular weight of 605.66 g/mol, XLogP of 1.89, 13 rotatable bonds, 1 hydrogen bond donors, and 14 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]-3-methoxy-1-[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 146328057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).