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

C19H25N3O — CID 11940267

IUPAC(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H25N3O/c1-14(19(23)21-18-8-4-5-15(11-18)12-20)22-10-9-16-6-2-3-7-17(16)13-22/h4-5,8,11,14,16-17H,2-3,6-7,9-10,13H2,1H3,(H,21,23)/t14-,16-,17+/m0/s1
InChIKeyPEXAJRGRVJOPNR-BHYGNILZSA-N
MW311.43 g/mol
LogP3.40
Rot. Bonds3

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

(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide (PubChem CID 11940267) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide
PubChem CID11940267
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C19H25N3O/c1-14(19(23)21-18-8-4-5-15(11-18)12-20)22-10-9-16-6-2-3-7-17(16)13-22/h4-5,8,11,14,16-17H,2-3,6-7,9-10,13H2,1H3,(H,21,23)/t14-,16-,17+/m0/s1
InChIKeyPEXAJRGRVJOPNR-BHYGNILZSA-N
XLogP3.40
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-(3-cyanophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 18083490
N-(3-cyanophenyl)-2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]propanamide
CID 55625903
(2R)-2-(4-benzylpiperidin-1-yl)-N-(3-cyanophenyl)propanamide
CID 2535656
(2R)-N-(3-cyanophenyl)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanamide
CID 99850769
ethyl 1-[1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 16554666
N-(3-cyanophenyl)-2-[2-(hydroxymethyl)morpholin-4-yl]propanamide
CID 79835043
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583
(2R)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1,3-benzodioxol-5-yl)propanamide
CID 11939355
(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-(4-methyl-3-oxopiperazin-1-yl)propanamide
CID 64680347
(2S)-N-(3-cyanophenyl)-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]propanamide
CID 32735405
N-(3-cyanophenyl)-2-[2-(4-fluorophenyl)morpholin-4-yl]propanamide
CID 55565458

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide (CID 11940267) is (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide is C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide?
The InChIKey is PEXAJRGRVJOPNR-BHYGNILZSA-N. The full InChI is InChI=1S/C19H25N3O/c1-14(19(23)21-18-8-4-5-15(11-18)12-20)22-10-9-16-6-2-3-7-17(16)13-22/h4-5,8,11,14,16-17H,2-3,6-7,9-10,13H2,1H3,(H,21,23)/t14-,16-,17+/m0/s1.
What are the key properties of (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide?
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide has a molecular weight of 311.43 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 11940267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).