(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone

C16H16N2O3 — CID 107721490

IUPAC(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
SMILESNc1ccc2c(c1)CN(C(=O)c1cc(O)ccc1O)CC2
InChIInChI=1S/C16H16N2O3/c17-12-2-1-10-5-6-18(9-11(10)7-12)16(21)14-8-13(19)3-4-15(14)20/h1-4,7-8,19-20H,5-6,9,17H2
InChIKeyOJRSOZONBLFHEQ-UHFFFAOYSA-N
MW284.32 g/mol
LogP1.88
Rot. Bonds1

About (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone

(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone (PubChem CID 107721490) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
PubChem CID107721490
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Name(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone
SMILESNc1ccc2c(c1)CN(C(=O)c1cc(O)ccc1O)CC2
InChIInChI=1S/C16H16N2O3/c17-12-2-1-10-5-6-18(9-11(10)7-12)16(21)14-8-13(19)3-4-15(14)20/h1-4,7-8,19-20H,5-6,9,17H2
InChIKeyOJRSOZONBLFHEQ-UHFFFAOYSA-N
XLogP1.88
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone?
The IUPAC name of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone (CID 107721490) is (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone.
What is the SMILES notation for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone?
The canonical SMILES for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone is Nc1ccc2c(c1)CN(C(=O)c1cc(O)ccc1O)CC2.
What is the InChIKey of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone?
The InChIKey is OJRSOZONBLFHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c17-12-2-1-10-5-6-18(9-11(10)7-12)16(21)14-8-13(19)3-4-15(14)20/h1-4,7-8,19-20H,5-6,9,17H2.
What are the key properties of (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone?
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone has a molecular weight of 284.32 g/mol, XLogP of 1.88, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2,5-dihydroxyphenyl)methanone is sourced from PubChem (CID 107721490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).