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

C18H23N3O — CID 11940583

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CN2CC[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)/t15-,16-/m1/s1
InChIKeyUQWYVEZJBSIOBD-HZPDHXFCSA-N
MW297.40 g/mol
LogP3.01
Rot. Bonds3

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

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide (PubChem CID 11940583) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
PubChem CID11940583
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
SMILESN#Cc1cccc(NC(=O)CN2CC[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)/t15-,16-/m1/s1
InChIKeyUQWYVEZJBSIOBD-HZPDHXFCSA-N
XLogP3.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(3-cyanophenyl)-2-[(3S)-3-hydroxypiperidin-1-yl]acetamide
CID 107226088
N-(3-cyanophenyl)-2-[3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 63164005
N-(3-cyanophenyl)-2-(3-ethylpyrrolidin-1-yl)acetamide
CID 115688555
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-cyanophenyl)acetamide
CID 62062180
1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxamide
CID 43176765
methyl 1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742254
2-[1-[2-(3-cyanoanilino)-2-oxoethyl]azetidin-3-yl]acetic acid
CID 64618327
N-(3-cyanophenyl)-2-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]acetamide
CID 34425568
N-(3-cyanophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684715
ethyl (3R)-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-3-carboxylate
CID 8532743
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide
CID 11940267
N-benzyl-1-[2-(3-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 25498632

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-(3-cyanophenyl)acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide (CID 11940583) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide is N#Cc1cccc(NC(=O)CN2CC[C@H]3CCCC[C@@H]3C2)c1.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide?
The InChIKey is UQWYVEZJBSIOBD-HZPDHXFCSA-N. 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)/t15-,16-/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-(3-cyanophenyl)acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide has a molecular weight of 297.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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-(3-cyanophenyl)acetamide is sourced from PubChem (CID 11940583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).