1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one

C21H19N3O — CID 126802171

IUPAC1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one
SMILESNc1cccc2c1CCCN2C(=O)C=Cc1cncc2ccccc12
InChIInChI=1S/C21H19N3O/c22-19-8-3-9-20-18(19)7-4-12-24(20)21(25)11-10-16-14-23-13-15-5-1-2-6-17(15)16/h1-3,5-6,8-11,13-14H,4,7,12,22H2
InChIKeyDEXBCQDVMYMQGB-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.81
Rot. Bonds2

About 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one

1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one (PubChem CID 126802171) has the molecular formula C21H19N3O and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one
PubChem CID126802171
Molecular FormulaC21H19N3O
Molecular Weight329.40 g/mol
Exact Mass329.15
IUPAC Name1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one
SMILESNc1cccc2c1CCCN2C(=O)C=Cc1cncc2ccccc12
InChIInChI=1S/C21H19N3O/c22-19-8-3-9-20-18(19)7-4-12-24(20)21(25)11-10-16-14-23-13-15-5-1-2-6-17(15)16/h1-3,5-6,8-11,13-14H,4,7,12,22H2
InChIKeyDEXBCQDVMYMQGB-UHFFFAOYSA-N
XLogP3.81
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one?
The IUPAC name of 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one (CID 126802171) is 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one.
What is the SMILES notation for 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one?
The canonical SMILES for 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one is Nc1cccc2c1CCCN2C(=O)C=Cc1cncc2ccccc12.
What is the InChIKey of 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one?
The InChIKey is DEXBCQDVMYMQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O/c22-19-8-3-9-20-18(19)7-4-12-24(20)21(25)11-10-16-14-23-13-15-5-1-2-6-17(15)16/h1-3,5-6,8-11,13-14H,4,7,12,22H2.
What are the key properties of 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one?
1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one has a molecular weight of 329.40 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3,4-dihydro-2H-quinolin-1-yl)-3-isoquinolin-4-ylprop-2-en-1-one is sourced from PubChem (CID 126802171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).