[(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

C30H34Cl2N2O5 — CID 67728682

IUPAC[(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
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)[C@@H]2C1
InChIInChI=1S/C30H34Cl2N2O5/c1-4-11-34-12-10-30(22-6-5-7-24(15-22)38-19(2)35)17-23(16-28(25(30)18-34)39-20(3)36)33-29(37)14-21-8-9-26(31)27(32)13-21/h4-9,13,15,23,25,28H,1,10-12,14,16-18H2,2-3H3,(H,33,37)/t23-,25-,28?,30-/m0/s1
InChIKeyMMMADABHRXQGRR-ZFSUKVCLSA-N
MW573.52 g/mol
LogP5.12
Rot. Bonds8

About [(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

[(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 (PubChem CID 67728682) has the molecular formula C30H34Cl2N2O5 and a molecular weight of 573.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67728682
Molecular FormulaC30H34Cl2N2O5
Molecular Weight573.52 g/mol
Exact Mass572.18
IUPAC Name[(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
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)[C@@H]2C1
InChIInChI=1S/C30H34Cl2N2O5/c1-4-11-34-12-10-30(22-6-5-7-24(15-22)38-19(2)35)17-23(16-28(25(30)18-34)39-20(3)36)33-29(37)14-21-8-9-26(31)27(32)13-21/h4-9,13,15,23,25,28H,1,10-12,14,16-18H2,2-3H3,(H,33,37)/t23-,25-,28?,30-/m0/s1
InChIKeyMMMADABHRXQGRR-ZFSUKVCLSA-N
XLogP5.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[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
[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728692
[4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728697
[(4aR,6S,8aS)-4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728941
[4a-(3-acetyloxyphenyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728540
[3-[6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728212
[3-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-8-methoxy-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728210
[4a-(3-methoxyphenyl)-6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 22441373
[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-[(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
[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
2-(3,4-dichlorophenyl)-N-[8-methoxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide
CID 57137253

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is MMMADABHRXQGRR-ZFSUKVCLSA-N. The full InChI is InChI=1S/C30H34Cl2N2O5/c1-4-11-34-12-10-30(22-6-5-7-24(15-22)38-19(2)35)17-23(16-28(25(30)18-34)39-20(3)36)33-29(37)14-21-8-9-26(31)27(32)13-21/h4-9,13,15,23,25,28H,1,10-12,14,16-18H2,2-3H3,(H,33,37)/t23-,25-,28?,30-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 573.52 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67728682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).