(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone

C23H25N5O5 — CID 59662913

IUPAC(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone
SMILES[2H]N([2H])c1nc(N2CC([2H])([2H])N(C(=O)C3Oc4ccccc4OC3([2H])[2H])C([2H])([2H])C2)nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])cc12
InChIInChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/i1D3,2D3,7D2,8D2,13D2/hD2
InChIKeyRUZYUOTYCVRMRZ-LEBVWVIHSA-N
MW465.57 g/mol
LogP1.72
Rot. Bonds7

About (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone

(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone (PubChem CID 59662913) has the molecular formula C23H25N5O5 and a molecular weight of 465.57 g/mol. Its IUPAC name is (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone
PubChem CID59662913
Molecular FormulaC23H25N5O5
Molecular Weight465.57 g/mol
Exact Mass465.27
IUPAC Name(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone
SMILES[2H]N([2H])c1nc(N2CC([2H])([2H])N(C(=O)C3Oc4ccccc4OC3([2H])[2H])C([2H])([2H])C2)nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])cc12
InChIInChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/i1D3,2D3,7D2,8D2,13D2/hD2
InChIKeyRUZYUOTYCVRMRZ-LEBVWVIHSA-N
XLogP1.72
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone
CID 59662845
[4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)methanone
CID 59662767
2,3-dihydro-1,4-benzodioxin-3-yl-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone
CID 59662917
(3-deuterio-2H-1,4-benzodioxin-3-yl)-[3,3,5,5-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone
CID 59662860
(3,3,4,4,5,5-hexadeuteriooxolan-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone
CID 59662803
[4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-(2,2,3-trideuterio-1,4-benzodioxin-3-yl)methanone
CID 59662764
[4-[4-amino-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]-(3-deuterio-2H-1,4-benzodioxin-3-yl)methanone
CID 59662829
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 6604102
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methane
CID 143009855
bis([4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone);methanesulfonic acid
CID 173083883
[4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]-(3,3,4,4,5,5-hexadeuteriooxolan-2-yl)methanone
CID 59662879
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,2,3,3-tetradeuteriopiperazin-1-yl]-(furan-2-yl)methanone
CID 159765849

Frequently Asked Questions

What is the IUPAC name of (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone (CID 59662913) is (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone is [2H]N([2H])c1nc(N2CC([2H])([2H])N(C(=O)C3Oc4ccccc4OC3([2H])[2H])C([2H])([2H])C2)nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])cc12.
What is the InChIKey of (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone?
The InChIKey is RUZYUOTYCVRMRZ-LEBVWVIHSA-N. The full InChI is InChI=1S/C23H25N5O5/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26)/i1D3,2D3,7D2,8D2,13D2/hD2.
What are the key properties of (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone?
(3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone has a molecular weight of 465.57 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dideuterio-2H-1,4-benzodioxin-2-yl)-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-bis(trideuteriomethoxy)quinazolin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 59662913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).