N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

C26H32N2O2 — CID 57032648

IUPACN-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C26H32N2O2/c1-3-15-28-16-14-26(21-10-7-11-24(29)17-21)18-23(13-12-22(26)19-28)27(2)25(30)20-8-5-4-6-9-20/h3-11,17,22-23,29H,1,12-16,18-19H2,2H3/t22-,23+,26+/m1/s1
InChIKeyFMRWALKRYBNZNI-UMFSSWHCSA-N
MW404.55 g/mol
LogP4.46
Rot. Bonds5

About N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide

N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (PubChem CID 57032648) has the molecular formula C26H32N2O2 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
PubChem CID57032648
Molecular FormulaC26H32N2O2
Molecular Weight404.55 g/mol
Exact Mass404.25
IUPAC NameN-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide
SMILESC=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)c3ccccc3)CC[C@@H]2C1
InChIInChI=1S/C26H32N2O2/c1-3-15-28-16-14-26(21-10-7-11-24(29)17-21)18-23(13-12-22(26)19-28)27(2)25(30)20-8-5-4-6-9-20/h3-11,17,22-23,29H,1,12-16,18-19H2,2H3/t22-,23+,26+/m1/s1
InChIKeyFMRWALKRYBNZNI-UMFSSWHCSA-N
XLogP4.46
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The IUPAC name of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide (CID 57032648) is N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The canonical SMILES for N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is C=CCN1CC[C@@]2(c3cccc(O)c3)C[C@@H](N(C)C(=O)c3ccccc3)CC[C@@H]2C1.
What is the InChIKey of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
The InChIKey is FMRWALKRYBNZNI-UMFSSWHCSA-N. The full InChI is InChI=1S/C26H32N2O2/c1-3-15-28-16-14-26(21-10-7-11-24(29)17-21)18-23(13-12-22(26)19-28)27(2)25(30)20-8-5-4-6-9-20/h3-11,17,22-23,29H,1,12-16,18-19H2,2H3/t22-,23+,26+/m1/s1.
What are the key properties of N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide?
N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide has a molecular weight of 404.55 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-N-methylbenzamide is sourced from PubChem (CID 57032648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).