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

C19H26N3O+ — CID 11940266

IUPAC(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CC[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)/p+1/t14-,16-,17+/m0/s1
InChIKeyPEXAJRGRVJOPNR-BHYGNILZSA-O
MW312.44 g/mol
LogP1.98
Rot. Bonds3

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

(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide (PubChem CID 11940266) has the molecular formula C19H26N3O+ and a molecular weight of 312.44 g/mol. Its IUPAC name is (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide
PubChem CID11940266
Molecular FormulaC19H26N3O+
Molecular Weight312.44 g/mol
Exact Mass312.21
IUPAC Name(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide
SMILESC[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CC[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)/p+1/t14-,16-,17+/m0/s1
InChIKeyPEXAJRGRVJOPNR-BHYGNILZSA-O
XLogP1.98
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

ethyl (3R)-1-[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate
CID 8532003
2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940580
(2S)-2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)propanamide
CID 11940267
(2S)-N-(3-cyanophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2526338
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
2-[(3-cyanophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 47075796
(2R)-2-[(3-cyanophenyl)carbamoylamino]-N-cyclopentylpropanamide
CID 94779767
(2R)-N-(3-cyanophenyl)-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9170643
N-(3-cyanophenyl)-2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]propanamide
CID 55625903
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-cyclopentylpropanoate
CID 8580447
(2S)-N-(3-acetylphenyl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]propanamide
CID 8903613
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-cyanophenyl)acetamide
CID 11940583

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide?
The IUPAC name of (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) is (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide?
The canonical SMILES for (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide is C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide?
The InChIKey is PEXAJRGRVJOPNR-BHYGNILZSA-O. 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)/p+1/t14-,16-,17+/m0/s1.
What are the key properties of (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide?
(2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide has a molecular weight of 312.44 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-N-(3-cyanophenyl)propanamide is sourced from PubChem (CID 11940266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).