2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile

C20H28N2O4 — CID 7353204

IUPAC2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
SMILESCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC#N)cc(OC)c1OC
InChIInChI=1S/C20H28N2O4/c1-24-16-12-14(13-17(25-2)19(16)26-3)18-15-6-4-5-7-20(15,23)8-10-22(18)11-9-21/h12-13,15,18,23H,4-8,10-11H2,1-3H3/t15-,18-,20+/m1/s1
InChIKeyDTQHIYZOPBPETJ-ZTNFWEORSA-N
MW360.45 g/mol
LogP2.90
Rot. Bonds5

About 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile

2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile (PubChem CID 7353204) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
PubChem CID7353204
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Name2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
SMILESCOc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC#N)cc(OC)c1OC
InChIInChI=1S/C20H28N2O4/c1-24-16-12-14(13-17(25-2)19(16)26-3)18-15-6-4-5-7-20(15,23)8-10-22(18)11-9-21/h12-13,15,18,23H,4-8,10-11H2,1-3H3/t15-,18-,20+/m1/s1
InChIKeyDTQHIYZOPBPETJ-ZTNFWEORSA-N
XLogP2.90
TPSA74.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[(1R,4aS,8aS)-4a-hydroxy-1-(4-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile
CID 7537881
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-benzylacetamide
CID 51704770
2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-butylacetamide
CID 7001041
2-[(1R,4aR,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 26917775
2-[(1R,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-phenylacetamide
CID 6568686
2-[(1R,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-methoxyphenyl)acetamide
CID 6569001
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 51705128
2-[(1S,4aR,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-(4-chlorophenyl)acetamide
CID 6358247
2-[(1S,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-N-naphthalen-1-ylacetamide
CID 51705194
2-[(1R,4aR,8aR)-1-(3,4-dimethoxyphenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetamide
CID 6569658
(1S,4aS,8aR)-2-[(4-chlorophenyl)methyl]-1-(4-hydroxy-3-methoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7353967
(1R,4aS,8aR)-2-[(2-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 7559905

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile?
The IUPAC name of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile (CID 7353204) is 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile is COc1cc([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC#N)cc(OC)c1OC.
What is the InChIKey of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile?
The InChIKey is DTQHIYZOPBPETJ-ZTNFWEORSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-24-16-12-14(13-17(25-2)19(16)26-3)18-15-6-4-5-7-20(15,23)8-10-22(18)11-9-21/h12-13,15,18,23H,4-8,10-11H2,1-3H3/t15-,18-,20+/m1/s1.
What are the key properties of 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile?
2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile has a molecular weight of 360.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4aS,8aR)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]acetonitrile is sourced from PubChem (CID 7353204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).