3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine

C18H25N5O3 — CID 112943725

IUPAC3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine
SMILESCOCCCNc1cnnc(N2CCc3cc(OC)c(OC)cc3C2)n1
InChIInChI=1S/C18H25N5O3/c1-24-8-4-6-19-17-11-20-22-18(21-17)23-7-5-13-9-15(25-2)16(26-3)10-14(13)12-23/h9-11H,4-8,12H2,1-3H3,(H,19,21,22)
InChIKeyZMZIIORKVQRWCH-UHFFFAOYSA-N
MW359.43 g/mol
LogP1.90
Rot. Bonds8

About 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine

3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine (PubChem CID 112943725) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine.

Molecular Properties

Compound Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine
PubChem CID112943725
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Name3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine
SMILESCOCCCNc1cnnc(N2CCc3cc(OC)c(OC)cc3C2)n1
InChIInChI=1S/C18H25N5O3/c1-24-8-4-6-19-17-11-20-22-18(21-17)23-7-5-13-9-15(25-2)16(26-3)10-14(13)12-23/h9-11H,4-8,12H2,1-3H3,(H,19,21,22)
InChIKeyZMZIIORKVQRWCH-UHFFFAOYSA-N
XLogP1.90
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine with MolForge

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Related Compounds

N-cyclopropyl-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112939160
N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112958886
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112958864
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941280
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)-6-methylpyrimidin-2-amine
CID 112911568
3-chloro-N-(3-methoxypropyl)-1,2,4-triazin-5-amine
CID 114999418
N-[2-(4-methoxyphenoxy)ethyl]-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942061
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112949741
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948751
3-N-[2-(2-methoxyphenyl)ethyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943696
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(dimethylamino)propyl]pyrimidine-5-carboxamide
CID 109253361
N-tert-butyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112953258

Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine?
The IUPAC name of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine (CID 112943725) is 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine.
What is the SMILES notation for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine?
The canonical SMILES for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine is COCCCNc1cnnc(N2CCc3cc(OC)c(OC)cc3C2)n1.
What is the InChIKey of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine?
The InChIKey is ZMZIIORKVQRWCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-24-8-4-6-19-17-11-20-22-18(21-17)23-7-5-13-9-15(25-2)16(26-3)10-14(13)12-23/h9-11H,4-8,12H2,1-3H3,(H,19,21,22).
What are the key properties of 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine?
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine has a molecular weight of 359.43 g/mol, XLogP of 1.90, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methoxypropyl)-1,2,4-triazin-5-amine is sourced from PubChem (CID 112943725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).