7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid

C21H25NO6 — CID 166792993

IUPAC7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)c2cc(C3=CCOCC3)ccc2CC1(C)C(=O)O
InChIInChI=1S/C21H25NO6/c1-20(2,3)28-19(26)22-17(23)16-11-14(13-7-9-27-10-8-13)5-6-15(16)12-21(22,4)18(24)25/h5-7,11H,8-10,12H2,1-4H3,(H,24,25)
InChIKeyYRNYLOFSTJFXFU-UHFFFAOYSA-N
MW387.43 g/mol
LogP3.27
Rot. Bonds2

About 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid

7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid (PubChem CID 166792993) has the molecular formula C21H25NO6 and a molecular weight of 387.43 g/mol. Its IUPAC name is 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid
PubChem CID166792993
Molecular FormulaC21H25NO6
Molecular Weight387.43 g/mol
Exact Mass387.17
IUPAC Name7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C(=O)c2cc(C3=CCOCC3)ccc2CC1(C)C(=O)O
InChIInChI=1S/C21H25NO6/c1-20(2,3)28-19(26)22-17(23)16-11-14(13-7-9-27-10-8-13)5-6-15(16)12-21(22,4)18(24)25/h5-7,11H,8-10,12H2,1-4H3,(H,24,25)
InChIKeyYRNYLOFSTJFXFU-UHFFFAOYSA-N
XLogP3.27
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid?
The IUPAC name of 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid (CID 166792993) is 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1C(=O)c2cc(C3=CCOCC3)ccc2CC1(C)C(=O)O.
What is the InChIKey of 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid?
The InChIKey is YRNYLOFSTJFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO6/c1-20(2,3)28-19(26)22-17(23)16-11-14(13-7-9-27-10-8-13)5-6-15(16)12-21(22,4)18(24)25/h5-7,11H,8-10,12H2,1-4H3,(H,24,25).
What are the key properties of 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid?
7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid has a molecular weight of 387.43 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,6-dihydro-2H-pyran-4-yl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1-oxo-4H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 166792993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).