6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C19H27N5O2 — CID 111269395

IUPAC6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCCn1cccn1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H27N5O2/c1-20-19(21-7-4-9-24-10-5-8-22-24)23-11-6-15-12-17(25-2)18(26-3)13-16(15)14-23/h5,8,10,12-13H,4,6-7,9,11,14H2,1-3H3,(H,20,21)
InChIKeyFRAXSWQGYYCIRY-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.92
Rot. Bonds6

About 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide

6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 111269395) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound Name6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID111269395
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESC/N=C(\NCCCn1cccn1)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C19H27N5O2/c1-20-19(21-7-4-9-24-10-5-8-22-24)23-11-6-15-12-17(25-2)18(26-3)13-16(15)14-23/h5,8,10,12-13H,4,6-7,9,11,14H2,1-3H3,(H,20,21)
InChIKeyFRAXSWQGYYCIRY-UHFFFAOYSA-N
XLogP1.92
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269073
N-(4-ethoxybutyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269048
6,7-dimethoxy-N'-methyl-N-(2-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269605
6,7-dimethoxy-N'-methyl-N-[3-(3-methylpiperidin-1-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269551
N-[3-(cyclopropylmethoxy)propyl]-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268965
methyl 3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propanoate
CID 111269083
6,7-dimethoxy-N'-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111269366
tert-butyl N-[3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]propyl]carbamate;hydroiodide
CID 111269512
6,7-dimethoxy-N-[2-(2-methoxyethoxy)ethyl]-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111268823
6,7-dimethoxy-N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269635
3-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]-N-propylpropanamide
CID 111268781

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 111269395) is 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is C/N=C(\NCCCn1cccn1)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is FRAXSWQGYYCIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-20-19(21-7-4-9-24-10-5-8-22-24)23-11-6-15-12-17(25-2)18(26-3)13-16(15)14-23/h5,8,10,12-13H,4,6-7,9,11,14H2,1-3H3,(H,20,21).
What are the key properties of 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 357.46 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-N'-methyl-N-(3-pyrazol-1-ylpropyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 111269395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).