2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

C17H28N4O — CID 11931992

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H28N4O/c1-12-17(13(2)20(3)19-12)18-16(22)11-21-9-8-14-6-4-5-7-15(14)10-21/h14-15H,4-11H2,1-3H3,(H,18,22)/t14-,15-/m1/s1
InChIKeySZGTYCCMXGULKY-HUUCEWRRSA-N
MW304.44 g/mol
LogP2.49
Rot. Bonds3

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (PubChem CID 11931992) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
PubChem CID11931992
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)c(C)c1NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H28N4O/c1-12-17(13(2)20(3)19-12)18-16(22)11-21-9-8-14-6-4-5-7-15(14)10-21/h14-15H,4-11H2,1-3H3,(H,18,22)/t14-,15-/m1/s1
InChIKeySZGTYCCMXGULKY-HUUCEWRRSA-N
XLogP2.49
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide with MolForge

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Related Compounds

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 102683223
2-(3-aminopiperidin-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 61295721
2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 115648416
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 63267860
2-(azocan-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8679994
2-[4-(methylaminomethyl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 63248998
ethyl 1-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]piperidine-3-carboxylate
CID 51223560
2-(2-methylpiperidin-1-yl)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 51223569
2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 86827343
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2,6-dichlorophenyl)acetamide
CID 11940729
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 30739058
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide (CID 11931992) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is Cc1nn(C)c(C)c1NC(=O)CN1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
The InChIKey is SZGTYCCMXGULKY-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H28N4O/c1-12-17(13(2)20(3)19-12)18-16(22)11-21-9-8-14-6-4-5-7-15(14)10-21/h14-15H,4-11H2,1-3H3,(H,18,22)/t14-,15-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide has a molecular weight of 304.44 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 11931992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).