12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

C25H29N9O3 — CID 71470207

About 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine

12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 71470207) has the molecular formula C25H29N9O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

Molecular Properties

• Compound Name: 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• PubChem CID: 71470207
• Molecular Formula: C25H29N9O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.33
• IUPAC Name: 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
• SMILES: [2H]c1nn(CC([2H])([2H])N2C([2H])([2H])C([2H])([2H])N(c3ccc(OC([2H])([2H])C([2H])([2H])OC)cc3)C([2H])([2H])C2([2H])[2H])c2nc(N)n3nc(-c4ccco4)nc3c12
• InChI: InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)/i8D2,9D2,10D2,11D2,12D2,15D2,16D2,17D
• InChIKey: DTYWJKSSUANMHD-WBPMCSTFSA-N
• XLogP: 2.16
• TPSA: 125.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	2.16
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'}

Frequently Asked Questions

What is the IUPAC name of 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The IUPAC name of 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 71470207) is 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine.

What is the SMILES notation for 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The canonical SMILES for 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is [2H]c1nn(CC([2H])([2H])N2C([2H])([2H])C([2H])([2H])N(c3ccc(OC([2H])([2H])C([2H])([2H])OC)cc3)C([2H])([2H])C2([2H])[2H])c2nc(N)n3nc(-c4ccco4)nc3c12.

What is the InChIKey of 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

The InChIKey is DTYWJKSSUANMHD-WBPMCSTFSA-N. The full InChI is InChI=1S/C25H29N9O3/c1-35-15-16-36-19-6-4-18(5-7-19)32-11-8-31(9-12-32)10-13-33-23-20(17-27-33)24-28-22(21-3-2-14-37-21)30-34(24)25(26)29-23/h2-7,14,17H,8-13,15-16H2,1H3,(H2,26,29)/i8D2,9D2,10D2,11D2,12D2,15D2,16D2,17D.

What are the key properties of 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?

12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine has a molecular weight of 518.66 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 12-deuterio-10-[2,2-dideuterio-2-[2,2,3,3,5,5,6,6-octadeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-4-(furan-2-yl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine is sourced from PubChem (CID 71470207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).