N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C22H26N4O3S — CID 111269711

IUPACN-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C22H26N4O3S/c1-4-23-22(24-12-17-14-29-21(25-17)20-6-5-9-30-20)26-8-7-15-10-18(27-2)19(28-3)11-16(15)13-26/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,23,24)
InChIKeyXNNBQINIDZOJAU-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.94
Rot. Bonds6

About N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111269711) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111269711
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C22H26N4O3S/c1-4-23-22(24-12-17-14-29-21(25-17)20-6-5-9-30-20)26-8-7-15-10-18(27-2)19(28-3)11-16(15)13-26/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,23,24)
InChIKeyXNNBQINIDZOJAU-UHFFFAOYSA-N
XLogP3.94
TPSA72.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-(3-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291030
ethyl 4-[N-ethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111163188
N-ethyl-3-(4-methoxyphenyl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111731984
N,2-diethyl-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]thiomorpholine-4-carboximidamide
CID 109486174
N'-[2-(dimethylamino)-2-thiophen-2-ylethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269625
N-ethyl-N'-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269203
N-ethyl-3-(1-methylpyrazol-4-yl)-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111742791
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269832
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-ethyl-6,7-dimethoxy-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269201
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269994

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111269711) is N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\Cc1coc(-c2cccs2)n1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is XNNBQINIDZOJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-4-23-22(24-12-17-14-29-21(25-17)20-6-5-9-30-20)26-8-7-15-10-18(27-2)19(28-3)11-16(15)13-26/h5-6,9-11,14H,4,7-8,12-13H2,1-3H3,(H,23,24).
What are the key properties of N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 426.54 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,7-dimethoxy-N'-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111269711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).