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

C25H29N9O3 — CID 71470451

IUPAC12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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(CCN2C([2H])([2H])CN(c3ccc(OC([2H])([2H])C([2H])([2H])OC)cc3)CC2([2H])[2H])c2nc(N)n3nc(-c4ccco4)nc3c12
InChIInChI=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)/i8D2,9D2,15D2,16D2,17D
InChIKeyDTYWJKSSUANMHD-PEGJTUOJSA-N
MW512.62 g/mol
LogP2.16
Rot. Bonds9

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

12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (PubChem CID 71470451) has the molecular formula C25H29N9O3 and a molecular weight of 512.62 g/mol. Its IUPAC name is 12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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 Name12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine
PubChem CID71470451
Molecular FormulaC25H29N9O3
Molecular Weight512.62 g/mol
Exact Mass512.30
IUPAC Name12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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(CCN2C([2H])([2H])CN(c3ccc(OC([2H])([2H])C([2H])([2H])OC)cc3)CC2([2H])[2H])c2nc(N)n3nc(-c4ccco4)nc3c12
InChIInChI=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)/i8D2,9D2,15D2,16D2,17D
InChIKeyDTYWJKSSUANMHD-PEGJTUOJSA-N
XLogP2.16
TPSA125.00 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.62
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine (CID 71470451) is 12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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(CCN2C([2H])([2H])CN(c3ccc(OC([2H])([2H])C([2H])([2H])OC)cc3)CC2([2H])[2H])c2nc(N)n3nc(-c4ccco4)nc3c12.
What is the InChIKey of 12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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-PEGJTUOJSA-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)/i8D2,9D2,15D2,16D2,17D.
What are the key properties of 12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-7-amine?
12-deuterio-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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 512.62 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-4-(furan-2-yl)-10-[2-[2,2,6,6-tetradeuterio-4-[4-(1,1,2,2-tetradeuterio-2-methoxyethoxy)phenyl]piperazin-1-yl]ethyl]-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 71470451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).