1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone

C22H21N3O2 — CID 67483789

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone
SMILESNN=Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C22H21N3O2/c23-24-13-17-9-10-21(20-8-4-3-7-19(17)20)27-15-22(26)25-12-11-16-5-1-2-6-18(16)14-25/h1-10,13H,11-12,14-15,23H2
InChIKeyFDXCQDMSDJAKKQ-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.10
Rot. Bonds4

About 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone (PubChem CID 67483789) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone
PubChem CID67483789
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone
SMILESNN=Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c2ccccc12
InChIInChI=1S/C22H21N3O2/c23-24-13-17-9-10-21(20-8-4-3-7-19(17)20)27-15-22(26)25-12-11-16-5-1-2-6-18(16)14-25/h1-10,13H,11-12,14-15,23H2
InChIKeyFDXCQDMSDJAKKQ-UHFFFAOYSA-N
XLogP3.10
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
2-bromo-5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-4-methoxybenzaldehyde
CID 7568942
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 7894206
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] anthracene-9-carboxylate
CID 7786641
7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one
CID 47015854
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8538733
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-2-(morpholin-4-ylmethyl)pyran-4-one
CID 75491521

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone (CID 67483789) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone is NN=Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c2ccccc12.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone?
The InChIKey is FDXCQDMSDJAKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c23-24-13-17-9-10-21(20-8-4-3-7-19(17)20)27-15-22(26)25-12-11-16-5-1-2-6-18(16)14-25/h1-10,13H,11-12,14-15,23H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone has a molecular weight of 359.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone is sourced from PubChem (CID 67483789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).