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

C25H31N5O2 — CID 111268761

IUPACN-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C25H31N5O2/c1-4-26-25(27-12-10-19-16-28-30(17-19)22-8-6-5-7-9-22)29-13-11-20-14-23(31-2)24(32-3)15-21(20)18-29/h5-9,14-17H,4,10-13,18H2,1-3H3,(H,26,27)
InChIKeyNXIMZUHWYJKHIX-UHFFFAOYSA-N
MW433.56 g/mol
LogP3.46
Rot. Bonds7

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

N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111268761) has the molecular formula C25H31N5O2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111268761
Molecular FormulaC25H31N5O2
Molecular Weight433.56 g/mol
Exact Mass433.25
IUPAC NameN-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C25H31N5O2/c1-4-26-25(27-12-10-19-16-28-30(17-19)22-8-6-5-7-9-22)29-13-11-20-14-23(31-2)24(32-3)15-21(20)18-29/h5-9,14-17H,4,10-13,18H2,1-3H3,(H,26,27)
InChIKeyNXIMZUHWYJKHIX-UHFFFAOYSA-N
XLogP3.46
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956679
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 38209655
N-[4-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111269573
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269994
N-ethyl-6,7-dimethoxy-N'-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269933
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268942
N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111205333
N-ethyl-3-phenyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723550
N-ethyl-N'-[[2-(hydroxymethyl)phenyl]methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269822
ethyl 1-[N-ethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157342
N-ethyl-2,2-dimethyl-N'-[2-(1-phenylpyrazol-4-yl)ethyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109488723
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111268761) is N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is CCN/C(=N\CCc1cnn(-c2ccccc2)c1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is NXIMZUHWYJKHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2/c1-4-26-25(27-12-10-19-16-28-30(17-19)22-8-6-5-7-9-22)29-13-11-20-14-23(31-2)24(32-3)15-21(20)18-29/h5-9,14-17H,4,10-13,18H2,1-3H3,(H,26,27).
What are the key properties of N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 433.56 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6,7-dimethoxy-N'-[2-(1-phenylpyrazol-4-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111268761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).