1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone

C16H17N3O2 — CID 118007934

IUPAC1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone
SMILESNc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2
InChIInChI=1S/C16H17N3O2/c17-14-4-3-13-10-19(7-5-12(13)8-14)16(20)11-21-15-2-1-6-18-9-15/h1-4,6,8-9H,5,7,10-11,17H2
InChIKeyBQNNQZJGOJXRPU-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.63
Rot. Bonds3

About 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone

1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone (PubChem CID 118007934) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone.

Molecular Properties

Compound Name1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone
PubChem CID118007934
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone
SMILESNc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2
InChIInChI=1S/C16H17N3O2/c17-14-4-3-13-10-19(7-5-12(13)8-14)16(20)11-21-15-2-1-6-18-9-15/h1-4,6,8-9H,5,7,10-11,17H2
InChIKeyBQNNQZJGOJXRPU-UHFFFAOYSA-N
XLogP1.63
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone?
The IUPAC name of 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone (CID 118007934) is 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone.
What is the SMILES notation for 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone?
The canonical SMILES for 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone is Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2.
What is the InChIKey of 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone?
The InChIKey is BQNNQZJGOJXRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c17-14-4-3-13-10-19(7-5-12(13)8-14)16(20)11-21-15-2-1-6-18-9-15/h1-4,6,8-9H,5,7,10-11,17H2.
What are the key properties of 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone?
1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone has a molecular weight of 283.33 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridin-3-yloxyethanone is sourced from PubChem (CID 118007934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).