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

C16H14N4O3 — CID 138679890

IUPAC1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile
SMILESCOc1cc2c(N3C[C@@H]4OC(=O)N[C@@H]4C3)nccc2cc1C#N
InChIInChI=1S/C16H14N4O3/c1-22-13-5-11-9(4-10(13)6-17)2-3-18-15(11)20-7-12-14(8-20)23-16(21)19-12/h2-5,12,14H,7-8H2,1H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyVDKHZOONWSLFLB-OCCSQVGLSA-N
MW310.31 g/mol
LogP1.41
Rot. Bonds2

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

1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile (PubChem CID 138679890) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 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-methoxyisoquinoline-6-carbonitrile.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile
PubChem CID138679890
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile
SMILESCOc1cc2c(N3C[C@@H]4OC(=O)N[C@@H]4C3)nccc2cc1C#N
InChIInChI=1S/C16H14N4O3/c1-22-13-5-11-9(4-10(13)6-17)2-3-18-15(11)20-7-12-14(8-20)23-16(21)19-12/h2-5,12,14H,7-8H2,1H3,(H,19,21)/t12-,14+/m1/s1
InChIKeyVDKHZOONWSLFLB-OCCSQVGLSA-N
XLogP1.41
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile with MolForge

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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-methoxyisoquinoline-6-carbonitrile?
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-methoxyisoquinoline-6-carbonitrile (CID 138679890) is 1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile.
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-methoxyisoquinoline-6-carbonitrile?
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-methoxyisoquinoline-6-carbonitrile is COc1cc2c(N3C[C@@H]4OC(=O)N[C@@H]4C3)nccc2cc1C#N.
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-methoxyisoquinoline-6-carbonitrile?
The InChIKey is VDKHZOONWSLFLB-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-22-13-5-11-9(4-10(13)6-17)2-3-18-15(11)20-7-12-14(8-20)23-16(21)19-12/h2-5,12,14H,7-8H2,1H3,(H,19,21)/t12-,14+/m1/s1.
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-methoxyisoquinoline-6-carbonitrile?
1-[(3aR,6aS)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazol-5-yl]-7-methoxyisoquinoline-6-carbonitrile has a molecular weight of 310.31 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 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-methoxyisoquinoline-6-carbonitrile is sourced from PubChem (CID 138679890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).