2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide

C18H24N3O+ — CID 11940580

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C18H23N3O/c19-11-14-4-3-7-17(10-14)20-18(22)13-21-9-8-15-5-1-2-6-16(15)12-21/h3-4,7,10,15-16H,1-2,5-6,8-9,12-13H2,(H,20,22)/p+1/t15-,16+/m0/s1
InChIKeyUQWYVEZJBSIOBD-JKSUJKDBSA-O
MW298.41 g/mol
LogP1.59
Rot. Bonds3

About 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide (PubChem CID 11940580) has the molecular formula C18H24N3O+ and a molecular weight of 298.41 g/mol. Its IUPAC name is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide
PubChem CID11940580
Molecular FormulaC18H24N3O+
Molecular Weight298.41 g/mol
Exact Mass298.19
IUPAC Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C18H23N3O/c19-11-14-4-3-7-17(10-14)20-18(22)13-21-9-8-15-5-1-2-6-16(15)12-21/h3-4,7,10,15-16H,1-2,5-6,8-9,12-13H2,(H,20,22)/p+1/t15-,16+/m0/s1
InChIKeyUQWYVEZJBSIOBD-JKSUJKDBSA-O
XLogP1.59
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide with MolForge

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Related Compounds

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(4-cyanophenyl)acetamide
CID 11940750
3-[[2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]acetyl]amino]-N,N-diethylbenzamide
CID 11931977
(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide
CID 11940266
N-(3-cyanophenyl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 8899697
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 11940212
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
N-(3-cyanophenyl)-2-cycloheptylacetamide
CID 115679873
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 11940402
N'-(3-cyanophenyl)-N-cyclopentylpropanediamide
CID 108942303
N-(3-cyanophenyl)-2-(4-phenylpiperazin-1-ium-1-yl)acetamide
CID 8688681
N-(3-cyanophenyl)-2-cyclopropylacetamide
CID 56828279
[2-(3-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265356

Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide?
The IUPAC name of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide (CID 11940580) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide?
The canonical SMILES for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide is N#Cc1cccc(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)c1.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide?
The InChIKey is UQWYVEZJBSIOBD-JKSUJKDBSA-O. The full InChI is InChI=1S/C18H23N3O/c19-11-14-4-3-7-17(10-14)20-18(22)13-21-9-8-15-5-1-2-6-16(15)12-21/h3-4,7,10,15-16H,1-2,5-6,8-9,12-13H2,(H,20,22)/p+1/t15-,16+/m0/s1.
What are the key properties of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide has a molecular weight of 298.41 g/mol, XLogP of 1.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide is sourced from PubChem (CID 11940580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).