[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate

C22H33N3O3 — CID 160870240

IUPAC[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILES[2H]C([2H])([2H])C(OC(=O)N1CCC2(CC1)CC2CCC(=O)N1CC2=C(CNC=C2)C1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C22H33N3O3/c1-21(2,3)28-20(27)24-10-7-22(8-11-24)12-18(22)4-5-19(26)25-14-16-6-9-23-13-17(16)15-25/h6,9,18,23H,4-5,7-8,10-15H2,1-3H3/i1D3,2D3,3D3
InChIKeySLQUHPNIKXJSBK-GQALSZNTSA-N
MW396.58 g/mol
LogP3.06
Rot. Bonds3

About [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate

[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate (PubChem CID 160870240) has the molecular formula C22H33N3O3 and a molecular weight of 396.58 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate
PubChem CID160870240
Molecular FormulaC22H33N3O3
Molecular Weight396.58 g/mol
Exact Mass396.31
IUPAC Name[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate
SMILES[2H]C([2H])([2H])C(OC(=O)N1CCC2(CC1)CC2CCC(=O)N1CC2=C(CNC=C2)C1)(C([2H])([2H])[2H])C([2H])([2H])[2H]
InChIInChI=1S/C22H33N3O3/c1-21(2,3)28-20(27)24-10-7-22(8-11-24)12-18(22)4-5-19(26)25-14-16-6-9-23-13-17(16)15-25/h6,9,18,23H,4-5,7-8,10-15H2,1-3H3/i1D3,2D3,3D3
InChIKeySLQUHPNIKXJSBK-GQALSZNTSA-N
XLogP3.06
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate?
The IUPAC name of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate (CID 160870240) is [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate.
What is the SMILES notation for [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate?
The canonical SMILES for [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate is [2H]C([2H])([2H])C(OC(=O)N1CCC2(CC1)CC2CCC(=O)N1CC2=C(CNC=C2)C1)(C([2H])([2H])[2H])C([2H])([2H])[2H].
What is the InChIKey of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate?
The InChIKey is SLQUHPNIKXJSBK-GQALSZNTSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-21(2,3)28-20(27)24-10-7-22(8-11-24)12-18(22)4-5-19(26)25-14-16-6-9-23-13-17(16)15-25/h6,9,18,23H,4-5,7-8,10-15H2,1-3H3/i1D3,2D3,3D3.
What are the key properties of [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate?
[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate has a molecular weight of 396.58 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl] 2-[3-oxo-3-(1,3,4,5-tetrahydropyrrolo[3,4-c]pyridin-2-yl)propyl]-6-azaspiro[2.5]octane-6-carboxylate is sourced from PubChem (CID 160870240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).