N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine

C17H22N6O2 — CID 133419544

IUPACN,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine
SMILESCC(C)c1nc(N(C)C)nc(N2CCc3ccc([N+](=O)[O-])cc3C2)n1
InChIInChI=1S/C17H22N6O2/c1-11(2)15-18-16(21(3)4)20-17(19-15)22-8-7-12-5-6-14(23(24)25)9-13(12)10-22/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyKJFOJTJNOCBZRN-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.53
Rot. Bonds4

About N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine

N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine (PubChem CID 133419544) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine
PubChem CID133419544
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC NameN,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine
SMILESCC(C)c1nc(N(C)C)nc(N2CCc3ccc([N+](=O)[O-])cc3C2)n1
InChIInChI=1S/C17H22N6O2/c1-11(2)15-18-16(21(3)4)20-17(19-15)22-8-7-12-5-6-14(23(24)25)9-13(12)10-22/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyKJFOJTJNOCBZRN-UHFFFAOYSA-N
XLogP2.53
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-nitro-2-pyrimidin-2-yl-3,4-dihydro-1H-isoquinoline
CID 75378873
2-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]-3,4-dihydro-1H-isoquinolin-7-ol
CID 136516423
7-nitro-2-(2-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133350232
2-(4-methyl-3-nitro-2-pyridinyl)-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350154
6-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-7H-purin-8-amine
CID 171816523
7-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)thieno[3,2-b]pyridine
CID 133350159
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
2-[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]-7-nitro-3,4-dihydro-1H-isoquinoline
CID 133350245
8-nitro-5-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)isoquinoline
CID 133350132
2-(2-fluoro-4-nitrophenyl)-7-methoxy-3,4-dihydro-1H-isoquinoline
CID 133273552
6-fluoro-2-(2-methyl-4-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 133422358
methyl 4-chloro-2-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole-5-carboxylate
CID 133350140

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine?
The IUPAC name of N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine (CID 133419544) is N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine is CC(C)c1nc(N(C)C)nc(N2CCc3ccc([N+](=O)[O-])cc3C2)n1.
What is the InChIKey of N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine?
The InChIKey is KJFOJTJNOCBZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-11(2)15-18-16(21(3)4)20-17(19-15)22-8-7-12-5-6-14(23(24)25)9-13(12)10-22/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine?
N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine has a molecular weight of 342.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)-6-propan-2-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 133419544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).