2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C25H24N2O3 — CID 87837397

IUPAC2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cccc2c1CN(C(=O)CON=C(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C25H24N2O3/c1-29-23-14-8-13-19-15-16-27(17-22(19)23)24(28)18-30-26-25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14H,15-18H2,1H3
InChIKeyUWEKIEKWTHVHFC-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.05
Rot. Bonds6

About 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 87837397) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID87837397
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cccc2c1CN(C(=O)CON=C(c1ccccc1)c1ccccc1)CC2
InChIInChI=1S/C25H24N2O3/c1-29-23-14-8-13-19-15-16-27(17-22(19)23)24(28)18-30-26-25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14H,15-18H2,1H3
InChIKeyUWEKIEKWTHVHFC-UHFFFAOYSA-N
XLogP4.05
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 110481278
2-[3-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)phenoxy]acetic acid
CID 119182562
2-[(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)oxy]acetic acid
CID 84686583
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] benzoate
CID 2365522
1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-naphthalen-2-yloxyethanone
CID 24682063
[8-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methanone
CID 167755573
2-methoxy-1-[8-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 70783625
N-benzhydryl-2-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 69445488
(E)-1-(5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylprop-2-en-1-one
CID 154860830
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846862
8-methoxy-N-spiro[2.5]octan-6-yl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 154746108

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 87837397) is 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cccc2c1CN(C(=O)CON=C(c1ccccc1)c1ccccc1)CC2.
What is the InChIKey of 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is UWEKIEKWTHVHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-29-23-14-8-13-19-15-16-27(17-22(19)23)24(28)18-30-26-25(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-14H,15-18H2,1H3.
What are the key properties of 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 400.48 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzhydrylideneamino)oxy-1-(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 87837397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).