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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-1-one

C31H39N9O5 — CID 146327961

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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 146327961) has the molecular formula C31H39N9O5 and a molecular weight of 617.71 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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-1-one
• PubChem CID: 146327961
• Molecular Formula: C31H39N9O5
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.31
• 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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-1-one
• SMILES: COCCOCCOc1ccc(N2CCN(C(=O)C(CC(C)C)n3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1
• InChI: InChI=1S/C31H39N9O5/c1-21(2)19-25(39-29-24(20-33-39)28-34-27(26-5-4-14-45-26)36-40(28)31(32)35-29)30(41)38-12-10-37(11-13-38)22-6-8-23(9-7-22)44-18-17-43-16-15-42-3/h4-9,14,20-21,25H,10-13,15-19H2,1-3H3,(H2,32,35)
• InChIKey: IPQGMSAANDYSJV-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 151.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-1-one (CID 146327961) 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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-1-one is COCCOCCOc1ccc(N2CCN(C(=O)C(CC(C)C)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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-1-one?

The InChIKey is IPQGMSAANDYSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N9O5/c1-21(2)19-25(39-29-24(20-33-39)28-34-27(26-5-4-14-45-26)36-40(28)31(32)35-29)30(41)38-12-10-37(11-13-38)22-6-8-23(9-7-22)44-18-17-43-16-15-42-3/h4-9,14,20-21,25H,10-13,15-19H2,1-3H3,(H2,32,35).

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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 617.71 g/mol, XLogP of 3.29, 13 rotatable bonds, 1 hydrogen bond donors, and 13 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-(2-methoxyethoxy)ethoxy]phenyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 146327961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).