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

C18H24N3O+ — CID 11940750

IUPAC2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C18H23N3O/c19-11-14-5-7-17(8-6-14)20-18(22)13-21-10-9-15-3-1-2-4-16(15)12-21/h5-8,15-16H,1-4,9-10,12-13H2,(H,20,22)/p+1/t15-,16+/m0/s1
InChIKeySQOBRLWWIQKPOF-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-(4-cyanophenyl)acetamide

2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(4-cyanophenyl)acetamide (PubChem CID 11940750) 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-(4-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(4-cyanophenyl)acetamide
PubChem CID11940750
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-(4-cyanophenyl)acetamide
SMILESN#Cc1ccc(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C18H23N3O/c19-11-14-5-7-17(8-6-14)20-18(22)13-21-10-9-15-3-1-2-4-16(15)12-21/h5-8,15-16H,1-4,9-10,12-13H2,(H,20,22)/p+1/t15-,16+/m0/s1
InChIKeySQOBRLWWIQKPOF-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-(4-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-(3-cyanophenyl)acetamide
CID 11940580
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)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-chloro-4-methoxyphenyl)acetamide
CID 11920791
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-chlorophenyl)acetamide
CID 11940542
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2,6-diethylphenyl)acetamide
CID 11940612
N-(4-cyanophenyl)-2-cycloheptylacetamide
CID 115679897
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
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(2-methoxyphenyl)acetamide
CID 11920704
[2-(4-cyanoanilino)-2-oxoethyl]-cyclooctylazanium
CID 9265471
N-(4-acetamidophenyl)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903579
N,N'-bis(4-cyanophenyl)propanediamide
CID 108956949
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(4-cyanophenyl)acetamide
CID 9391502

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-(4-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-(4-cyanophenyl)acetamide (CID 11940750) is 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(4-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-(4-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-(4-cyanophenyl)acetamide is N#Cc1ccc(NC(=O)C[NH+]2CC[C@@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of 2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(4-cyanophenyl)acetamide?
The InChIKey is SQOBRLWWIQKPOF-JKSUJKDBSA-O. The full InChI is InChI=1S/C18H23N3O/c19-11-14-5-7-17(8-6-14)20-18(22)13-21-10-9-15-3-1-2-4-16(15)12-21/h5-8,15-16H,1-4,9-10,12-13H2,(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-(4-cyanophenyl)acetamide?
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(4-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-(4-cyanophenyl)acetamide is sourced from PubChem (CID 11940750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).