2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

C27H23NO5 — CID 139511505

IUPAC2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(c2ccc(C3CC3)cc2)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H23NO5/c29-26-21-4-2-1-3-20(21)24(27(30)31)25(18-9-12-22-23(15-18)33-14-13-32-22)28(26)19-10-7-17(8-11-19)16-5-6-16/h1-4,7-12,15-16,24-25H,5-6,13-14H2,(H,30,31)
InChIKeyMVWZZHQAZBCQEV-UHFFFAOYSA-N
MW441.48 g/mol
LogP4.91
Rot. Bonds4

About 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid

2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (PubChem CID 139511505) has the molecular formula C27H23NO5 and a molecular weight of 441.48 g/mol. Its IUPAC name is 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
PubChem CID139511505
Molecular FormulaC27H23NO5
Molecular Weight441.48 g/mol
Exact Mass441.16
IUPAC Name2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
SMILESO=C(O)C1c2ccccc2C(=O)N(c2ccc(C3CC3)cc2)C1c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H23NO5/c29-26-21-4-2-1-3-20(21)24(27(30)31)25(18-9-12-22-23(15-18)33-14-13-32-22)28(26)19-10-7-17(8-11-19)16-5-6-16/h1-4,7-12,15-16,24-25H,5-6,13-14H2,(H,30,31)
InChIKeyMVWZZHQAZBCQEV-UHFFFAOYSA-N
XLogP4.91
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The IUPAC name of 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid (CID 139511505) is 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The canonical SMILES for 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is O=C(O)C1c2ccccc2C(=O)N(c2ccc(C3CC3)cc2)C1c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
The InChIKey is MVWZZHQAZBCQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23NO5/c29-26-21-4-2-1-3-20(21)24(27(30)31)25(18-9-12-22-23(15-18)33-14-13-32-22)28(26)19-10-7-17(8-11-19)16-5-6-16/h1-4,7-12,15-16,24-25H,5-6,13-14H2,(H,30,31).
What are the key properties of 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid?
2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid has a molecular weight of 441.48 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 139511505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).