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

C16H16N4O4 — CID 138680059

IUPAC1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide
SMILES[2H]C([2H])([2H])Oc1cc2c(N3C[C@@H]4OC(=O)N[C@@H]4C3)nccc2cc1C(N)=O
InChIInChI=1S/C16H16N4O4/c1-23-12-5-9-8(4-10(12)14(17)21)2-3-18-15(9)20-6-11-13(7-20)24-16(22)19-11/h2-5,11,13H,6-7H2,1H3,(H2,17,21)(H,19,22)/t11-,13+/m1/s1/i1D3
InChIKeyVIKPRWSZEYYQMJ-STDSIVRGSA-N
MW331.35 g/mol
LogP0.64
Rot. Bonds4

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

1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide (PubChem CID 138680059) has the molecular formula C16H16N4O4 and a molecular weight of 331.35 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide
PubChem CID138680059
Molecular FormulaC16H16N4O4
Molecular Weight331.35 g/mol
Exact Mass331.14
IUPAC Name1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide
SMILES[2H]C([2H])([2H])Oc1cc2c(N3C[C@@H]4OC(=O)N[C@@H]4C3)nccc2cc1C(N)=O
InChIInChI=1S/C16H16N4O4/c1-23-12-5-9-8(4-10(12)14(17)21)2-3-18-15(9)20-6-11-13(7-20)24-16(22)19-11/h2-5,11,13H,6-7H2,1H3,(H2,17,21)(H,19,22)/t11-,13+/m1/s1/i1D3
InChIKeyVIKPRWSZEYYQMJ-STDSIVRGSA-N
XLogP0.64
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide?
The IUPAC name of 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide (CID 138680059) is 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide.
What is the SMILES notation for 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide?
The canonical SMILES for 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide is [2H]C([2H])([2H])Oc1cc2c(N3C[C@@H]4OC(=O)N[C@@H]4C3)nccc2cc1C(N)=O.
What is the InChIKey of 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide?
The InChIKey is VIKPRWSZEYYQMJ-STDSIVRGSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-23-12-5-9-8(4-10(12)14(17)21)2-3-18-15(9)20-6-11-13(7-20)24-16(22)19-11/h2-5,11,13H,6-7H2,1H3,(H2,17,21)(H,19,22)/t11-,13+/m1/s1/i1D3.
What are the key properties of 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide?
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide has a molecular weight of 331.35 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-(trideuteriomethoxy)isoquinoline-6-carboxamide is sourced from PubChem (CID 138680059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).