(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

C19H25N5O4 — CID 59662803

IUPAC(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
SMILES[2H]N([2H])c1nc(N2CC([2H])([2H])N(C(=O)C3OC([2H])([2H])C([2H])([2H])C3([2H])[2H])C([2H])([2H])C2)nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])cc12
InChIInChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/i1D3,2D3,3D2,4D2,5D2,6D2,9D2/hD2
InChIKeyVCKUSRYTPJJLNI-GNLYLISPSA-N
MW405.55 g/mol
LogP1.06
Rot. Bonds7

About (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

(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 (PubChem CID 59662803) has the molecular formula C19H25N5O4 and a molecular weight of 405.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59662803
Molecular FormulaC19H25N5O4
Molecular Weight405.55 g/mol
Exact Mass405.30
IUPAC Name(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
SMILES[2H]N([2H])c1nc(N2CC([2H])([2H])N(C(=O)C3OC([2H])([2H])C([2H])([2H])C3([2H])[2H])C([2H])([2H])C2)nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])cc12
InChIInChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/i1D3,2D3,3D2,4D2,5D2,6D2,9D2/hD2
InChIKeyVCKUSRYTPJJLNI-GNLYLISPSA-N
XLogP1.06
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [2H]N([2H])c1nc(N2CC([2H])([2H])N(C(=O)C3OC([2H])([2H])C([2H])([2H])C3([2H])[2H])C([2H])([2H])C2)nc2cc(OC([2H])([2H])[2H])c(OC([2H])([2H])[2H])cc12.
What is the InChIKey of (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?
The InChIKey is VCKUSRYTPJJLNI-GNLYLISPSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-26-15-10-12-13(11-16(15)27-2)21-19(22-17(12)20)24-7-5-23(6-8-24)18(25)14-4-3-9-28-14/h10-11,14H,3-9H2,1-2H3,(H2,20,21,22)/i1D3,2D3,3D2,4D2,5D2,6D2,9D2/hD2.
What are the key properties of (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?
(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 has a molecular weight of 405.55 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59662803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).