N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide

C12H18N4O2 — CID 77053836

IUPACN'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOc1cc2c(cc1OC)CN(C(N)=NN)CC2
InChIInChI=1S/C12H18N4O2/c1-17-10-5-8-3-4-16(12(13)15-14)7-9(8)6-11(10)18-2/h5-6H,3-4,7,14H2,1-2H3,(H2,13,15)
InChIKeyFJZKROUVEPYDHW-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.25
Rot. Bonds2

About N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide

N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (PubChem CID 77053836) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.

Molecular Properties

Compound NameN'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
PubChem CID77053836
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC NameN'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
SMILESCOc1cc2c(cc1OC)CN(C(N)=NN)CC2
InChIInChI=1S/C12H18N4O2/c1-17-10-5-8-3-4-16(12(13)15-14)7-9(8)6-11(10)18-2/h5-6H,3-4,7,14H2,1-2H3,(H2,13,15)
InChIKeyFJZKROUVEPYDHW-UHFFFAOYSA-N
XLogP0.25
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-cyclopropyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 62360444
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
N-(diaminomethylidene)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 83031271
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
N-amino-6,7-dimethoxy-N'-propyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 116512912
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-phenylmethanone
CID 780505
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]guanidine;hydroiodide
CID 111109687
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506
3-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide;hydrochloride
CID 119955874
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)benzenecarbothioamide
CID 71898676
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
CID 43649394

Frequently Asked Questions

What is the IUPAC name of N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The IUPAC name of N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide (CID 77053836) is N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide.
What is the SMILES notation for N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The canonical SMILES for N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is COc1cc2c(cc1OC)CN(C(N)=NN)CC2.
What is the InChIKey of N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
The InChIKey is FJZKROUVEPYDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-17-10-5-8-3-4-16(12(13)15-14)7-9(8)6-11(10)18-2/h5-6H,3-4,7,14H2,1-2H3,(H2,13,15).
What are the key properties of N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide?
N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide has a molecular weight of 250.30 g/mol, XLogP of 0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide is sourced from PubChem (CID 77053836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).