N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C19H28IN5O2 — CID 111269994

IUPACN-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCn1cccn1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C19H27N5O2.HI/c1-4-20-19(21-8-11-24-9-5-7-22-24)23-10-6-15-12-17(25-2)18(26-3)13-16(15)14-23;/h5,7,9,12-13H,4,6,8,10-11,14H2,1-3H3,(H,20,21);1H
InChIKeyQOUKRPINHLZDQJ-UHFFFAOYSA-N
MW485.37 g/mol
LogP2.54
Rot. Bonds6

About N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 111269994) has the molecular formula C19H28IN5O2 and a molecular weight of 485.37 g/mol. Its IUPAC name is N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID111269994
Molecular FormulaC19H28IN5O2
Molecular Weight485.37 g/mol
Exact Mass485.13
IUPAC NameN-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCn1cccn1)N1CCc2cc(OC)c(OC)cc2C1.I
InChIInChI=1S/C19H27N5O2.HI/c1-4-20-19(21-8-11-24-9-5-7-22-24)23-10-6-15-12-17(25-2)18(26-3)13-16(15)14-23;/h5,7,9,12-13H,4,6,8,10-11,14H2,1-3H3,(H,20,21);1H
InChIKeyQOUKRPINHLZDQJ-UHFFFAOYSA-N
XLogP2.54
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 52.54
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947645
6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269395
N-ethyl-6,7-dimethoxy-N'-(2-methylsulfanylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269933
N-ethyl-N'-(2-ethylsulfonylethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269480
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269570
N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269154
N-ethyl-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111268810
N-ethyl-6,7-dimethoxy-N'-(5-methoxypentyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269719
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111269125
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111269484
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268653

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 111269994) is N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\CCn1cccn1)N1CCc2cc(OC)c(OC)cc2C1.I.
What is the InChIKey of N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is QOUKRPINHLZDQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.HI/c1-4-20-19(21-8-11-24-9-5-7-22-24)23-10-6-15-12-17(25-2)18(26-3)13-16(15)14-23;/h5,7,9,12-13H,4,6,8,10-11,14H2,1-3H3,(H,20,21);1H.
What are the key properties of N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-ethyl-6,7-dimethoxy-N'-(2-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 2.54, 6 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-pyrazol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 111269994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).