[3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C27H32N2O4 — CID 67728971

IUPAC[3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)c3ccccc3)CC(O)[C@@H]2C1
InChIInChI=1S/C27H32N2O4/c1-3-13-29-14-12-27(21-10-7-11-23(15-21)33-19(2)30)17-22(16-25(31)24(27)18-29)28-26(32)20-8-5-4-6-9-20/h3-11,15,22,24-25,31H,1,12-14,16-18H2,2H3,(H,28,32)/t22-,24-,25?,27-/m0/s1
InChIKeyXESKTLXAEGNUJT-VKKQAOOVSA-N
MW448.56 g/mol
LogP3.31
Rot. Bonds6

About [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 67728971) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID67728971
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name[3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)c3ccccc3)CC(O)[C@@H]2C1
InChIInChI=1S/C27H32N2O4/c1-3-13-29-14-12-27(21-10-7-11-23(15-21)33-19(2)30)17-22(16-25(31)24(27)18-29)28-26(32)20-8-5-4-6-9-20/h3-11,15,22,24-25,31H,1,12-14,16-18H2,2H3,(H,28,32)/t22-,24-,25?,27-/m0/s1
InChIKeyXESKTLXAEGNUJT-VKKQAOOVSA-N
XLogP3.31
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate with MolForge

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Related Compounds

[3-[(4aR,6S,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728991
[3-(6-benzamido-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl)phenyl] acetate
CID 22441219
[3-[(6R)-6-benzamido-8a-hydroxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70341076
[3-[(6R)-8a-acetyloxy-6-benzamido-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70340424
[3-[(6S)-6-benzamido-8a-methoxy-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 70339148
[(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728682
[3-[6-[[2-(3,4-dichlorophenyl)acetyl]amino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 57050220
[4a-(3-acetyloxyphenyl)-6-[benzoyl(methyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 19071930
[3-[8-hydroxy-6-[2-methylpropyl(naphthalene-2-carbonyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728161
[3-[6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441254
N-[8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 57167381
[4a-(3-acetyloxyphenyl)-6-[benzoyl(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 22441294

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 67728971) is [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)c3ccccc3)CC(O)[C@@H]2C1.
What is the InChIKey of [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is XESKTLXAEGNUJT-VKKQAOOVSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-3-13-29-14-12-27(21-10-7-11-23(15-21)33-19(2)30)17-22(16-25(31)24(27)18-29)28-26(32)20-8-5-4-6-9-20/h3-11,15,22,24-25,31H,1,12-14,16-18H2,2H3,(H,28,32)/t22-,24-,25?,27-/m0/s1.
What are the key properties of [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 448.56 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,6R,8aS)-6-benzamido-8-hydroxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 67728971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).