2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide

C17H26N4 — CID 61177113

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(C)cc(C)nc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H26N4/c1-11-9-12(2)20-17(15(11)16(18)19)21-8-7-13-5-3-4-6-14(13)10-21/h9,13-14H,3-8,10H2,1-2H3,(H3,18,19)
InChIKeyUVUDFFJVAWNUAB-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.00
Rot. Bonds2

About 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide

2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide (PubChem CID 61177113) has the molecular formula C17H26N4 and a molecular weight of 286.42 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide
PubChem CID61177113
Molecular FormulaC17H26N4
Molecular Weight286.42 g/mol
Exact Mass286.22
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide
SMILES[H]/N=C(\N)c1c(C)cc(C)nc1N1CCC2CCCCC2C1
InChIInChI=1S/C17H26N4/c1-11-9-12(2)20-17(15(11)16(18)19)21-8-7-13-5-3-4-6-14(13)10-21/h9,13-14H,3-8,10H2,1-2H3,(H3,18,19)
InChIKeyUVUDFFJVAWNUAB-UHFFFAOYSA-N
XLogP3.00
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide (CID 61177113) is 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide is [H]/N=C(\N)c1c(C)cc(C)nc1N1CCC2CCCCC2C1.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide?
The InChIKey is UVUDFFJVAWNUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4/c1-11-9-12(2)20-17(15(11)16(18)19)21-8-7-13-5-3-4-6-14(13)10-21/h9,13-14H,3-8,10H2,1-2H3,(H3,18,19).
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide?
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide has a molecular weight of 286.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide is sourced from PubChem (CID 61177113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).