8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid

C18H16N2O7 — CID 168635233

IUPAC8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)O)c3ccncc23)COC1
InChIInChI=1S/C18H16N2O7/c1-25-17(23)13-8-27-9-20(15(13)18(24)26-2)14-4-3-11(16(21)22)10-5-6-19-7-12(10)14/h3-7H,8-9H2,1-2H3,(H,21,22)
InChIKeyJJRBKMVRKJEPTH-UHFFFAOYSA-N
MW372.33 g/mol
LogP1.33
Rot. Bonds4

About 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid

8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid (PubChem CID 168635233) has the molecular formula C18H16N2O7 and a molecular weight of 372.33 g/mol. Its IUPAC name is 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid
PubChem CID168635233
Molecular FormulaC18H16N2O7
Molecular Weight372.33 g/mol
Exact Mass372.10
IUPAC Name8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)O)c3ccncc23)COC1
InChIInChI=1S/C18H16N2O7/c1-25-17(23)13-8-27-9-20(15(13)18(24)26-2)14-4-3-11(16(21)22)10-5-6-19-7-12(10)14/h3-7H,8-9H2,1-2H3,(H,21,22)
InChIKeyJJRBKMVRKJEPTH-UHFFFAOYSA-N
XLogP1.33
TPSA115.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid?
The IUPAC name of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid (CID 168635233) is 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid.
What is the SMILES notation for 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid?
The canonical SMILES for 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(=O)O)c3ccncc23)COC1.
What is the InChIKey of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid?
The InChIKey is JJRBKMVRKJEPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O7/c1-25-17(23)13-8-27-9-20(15(13)18(24)26-2)14-4-3-11(16(21)22)10-5-6-19-7-12(10)14/h3-7H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid?
8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid has a molecular weight of 372.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]isoquinoline-5-carboxylic acid is sourced from PubChem (CID 168635233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).