1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide

C17H18N4O4 — CID 138680232

IUPAC1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1cc2c(N3CC4NC(=O)OC4C3)nccc2cc1C(N)=O
InChIInChI=1S/C17H18N4O4/c1-2-24-13-6-10-9(5-11(13)15(18)22)3-4-19-16(10)21-7-12-14(8-21)25-17(23)20-12/h3-6,12,14H,2,7-8H2,1H3,(H2,18,22)(H,20,23)/i1D3,2D2
InChIKeyMXYDBJGGKSXUAC-ZBJDZAJPSA-N
MW347.39 g/mol
LogP1.03
Rot. Bonds5

About 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide

1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide (PubChem CID 138680232) has the molecular formula C17H18N4O4 and a molecular weight of 347.39 g/mol. Its IUPAC name is 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide
PubChem CID138680232
Molecular FormulaC17H18N4O4
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide
SMILES[2H]C([2H])([2H])C([2H])([2H])Oc1cc2c(N3CC4NC(=O)OC4C3)nccc2cc1C(N)=O
InChIInChI=1S/C17H18N4O4/c1-2-24-13-6-10-9(5-11(13)15(18)22)3-4-19-16(10)21-7-12-14(8-21)25-17(23)20-12/h3-6,12,14H,2,7-8H2,1H3,(H2,18,22)(H,20,23)/i1D3,2D2
InChIKeyMXYDBJGGKSXUAC-ZBJDZAJPSA-N
XLogP1.03
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide?
The IUPAC name of 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide (CID 138680232) is 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide.
What is the SMILES notation for 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide?
The canonical SMILES for 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide is [2H]C([2H])([2H])C([2H])([2H])Oc1cc2c(N3CC4NC(=O)OC4C3)nccc2cc1C(N)=O.
What is the InChIKey of 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide?
The InChIKey is MXYDBJGGKSXUAC-ZBJDZAJPSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-2-24-13-6-10-9(5-11(13)15(18)22)3-4-19-16(10)21-7-12-14(8-21)25-17(23)20-12/h3-6,12,14H,2,7-8H2,1H3,(H2,18,22)(H,20,23)/i1D3,2D2.
What are the key properties of 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide?
1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl)-7-(1,1,2,2,2-pentadeuterioethoxy)isoquinoline-6-carboxamide is sourced from PubChem (CID 138680232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).