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

C23H25N5O5 — CID 59662917

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone
SMILES[2H]N([2H])c1nc(N2CC([2H])([2H])N(C(=O)C3COc4ccccc4O3)C([2H])([2H])C2)nc2cc(OC)c(OC)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)/i7D2,8D2/hD2
InChIKeyRUZYUOTYCVRMRZ-WBZITLISSA-N
MW457.52 g/mol
LogP1.72
Rot. Bonds5

About 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

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 (PubChem CID 59662917) has the molecular formula C23H25N5O5 and a molecular weight of 457.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone
PubChem CID59662917
Molecular FormulaC23H25N5O5
Molecular Weight457.52 g/mol
Exact Mass457.22
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[2,2,6,6-tetradeuterio-4-[4-(dideuterioamino)-6,7-dimethoxyquinazolin-2-yl]piperazin-1-yl]methanone
SMILES[2H]N([2H])c1nc(N2CC([2H])([2H])N(C(=O)C3COc4ccccc4O3)C([2H])([2H])C2)nc2cc(OC)c(OC)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)/i7D2,8D2/hD2
InChIKeyRUZYUOTYCVRMRZ-WBZITLISSA-N
XLogP1.72
TPSA112.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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
(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
[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
[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
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]-(2,2,3-trideuterio-1,4-benzodioxin-3-yl)methanone
CID 59662764
[4-(4-amino-6-chloro-7-methoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 12920018
[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
(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
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;2,2-bis(hydroxymethyl)propane-1,3-diol;methanesulfonic acid
CID 88503169
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-3-iodopiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 66773512

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]N([2H])c1nc(N2CC([2H])([2H])N(C(=O)C3COc4ccccc4O3)C([2H])([2H])C2)nc2cc(OC)c(OC)cc12.
What is the InChIKey of 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?
The InChIKey is RUZYUOTYCVRMRZ-WBZITLISSA-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)/i7D2,8D2/hD2.
What are the key properties of 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?
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 has a molecular weight of 457.52 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59662917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).