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

C17H24N2O — CID 98752121

IUPAC(2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESNC(=O)[C@H](c1ccccc1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H24N2O/c18-17(20)16(14-7-2-1-3-8-14)19-11-10-13-6-4-5-9-15(13)12-19/h1-3,7-8,13,15-16H,4-6,9-12H2,(H2,18,20)/t13-,15-,16+/m1/s1
InChIKeyUFVHRDPNNDCPFW-BMFZPTHFSA-N
MW272.39 g/mol
LogP2.73
Rot. Bonds3

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

(2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide (PubChem CID 98752121) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide
PubChem CID98752121
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide
SMILESNC(=O)[C@H](c1ccccc1)N1CC[C@H]2CCCC[C@@H]2C1
InChIInChI=1S/C17H24N2O/c18-17(20)16(14-7-2-1-3-8-14)19-11-10-13-6-4-5-9-15(13)12-19/h1-3,7-8,13,15-16H,4-6,9-12H2,(H2,18,20)/t13-,15-,16+/m1/s1
InChIKeyUFVHRDPNNDCPFW-BMFZPTHFSA-N
XLogP2.73
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropanoic acid
CID 63066913
1-[(1R)-2-amino-2-oxo-1-phenylethyl]piperidine-4-carboxamide
CID 33401914
2-(azocan-1-yl)-2-phenylacetamide
CID 42889497
2-phenyl-2-piperidin-1-ylacetamide;hydrochloride
CID 138401908
(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 61156147
2-(3-ethoxypiperidin-1-yl)-2-phenylacetamide
CID 47411464
(2R)-2-(4-acetylpiperazin-1-yl)-2-phenylacetamide
CID 51908871
1-(2-amino-2-oxo-1-phenylethyl)-N-(2-methylpropyl)piperidine-3-carboxamide
CID 56815640
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-benzhydrylpiperazin-1-yl)ethane-1,2-dione
CID 66794445
2-(3-fluoropyrrolidin-1-yl)-2-phenylacetic acid
CID 68764013
(2S)-2-phenyl-2-[(3R)-3-propoxypiperidin-1-yl]acetamide
CID 94215510

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The IUPAC name of (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide (CID 98752121) is (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide.
What is the SMILES notation for (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The canonical SMILES for (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide is NC(=O)[C@H](c1ccccc1)N1CC[C@H]2CCCC[C@@H]2C1.
What is the InChIKey of (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
The InChIKey is UFVHRDPNNDCPFW-BMFZPTHFSA-N. The full InChI is InChI=1S/C17H24N2O/c18-17(20)16(14-7-2-1-3-8-14)19-11-10-13-6-4-5-9-15(13)12-19/h1-3,7-8,13,15-16H,4-6,9-12H2,(H2,18,20)/t13-,15-,16+/m1/s1.
What are the key properties of (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide?
(2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide has a molecular weight of 272.39 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide is sourced from PubChem (CID 98752121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).