[(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

C34H42Cl2N2O5 — CID 67728941

IUPAC[(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
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)[C@@H]2C1
InChIInChI=1S/C34H42Cl2N2O5/c1-6-13-37-14-12-34(26-8-7-9-28(17-26)42-23(4)39)19-27(18-32(29(34)21-37)43-24(5)40)38(20-22(2)3)33(41)16-25-10-11-30(35)31(36)15-25/h6-11,15,17,22,27,29,32H,1,12-14,16,18-21H2,2-5H3/t27-,29+,32?,34+/m1/s1
InChIKeyUNDVWUZPRJUQSM-HGEKRTDDSA-N
MW629.63 g/mol
LogP6.49
Rot. Bonds10

About [(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

[(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 (PubChem CID 67728941) has the molecular formula C34H42Cl2N2O5 and a molecular weight of 629.63 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID67728941
Molecular FormulaC34H42Cl2N2O5
Molecular Weight629.63 g/mol
Exact Mass628.25
IUPAC Name[(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
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)[C@@H]2C1
InChIInChI=1S/C34H42Cl2N2O5/c1-6-13-37-14-12-34(26-8-7-9-28(17-26)42-23(4)39)19-27(18-32(29(34)21-37)43-24(5)40)38(20-22(2)3)33(41)16-25-10-11-30(35)31(36)15-25/h6-11,15,17,22,27,29,32H,1,12-14,16,18-21H2,2-5H3/t27-,29+,32?,34+/m1/s1
InChIKeyUNDVWUZPRJUQSM-HGEKRTDDSA-N
XLogP6.49
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 56.49
H-Bond Donors ≤ 50
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,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 with MolForge

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Related Compounds

[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
[4a-(3-acetyloxyphenyl)-2-(cyclopropylmethyl)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728658
[(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
N-[(4aR,6R,8aS)-8-hydroxy-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)-N-(2-methylpropyl)acetamide
CID 67728473
[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
[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
[6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728639
[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
[(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-[(4aR,6R,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)amino]-8-hydroxy-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 67728243
[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-6-[2-methylpropyl(6-phenylhexanoyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
CID 67728324

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@H](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC(OC(C)=O)[C@@H]2C1.
What is the InChIKey of [(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?
The InChIKey is UNDVWUZPRJUQSM-HGEKRTDDSA-N. The full InChI is InChI=1S/C34H42Cl2N2O5/c1-6-13-37-14-12-34(26-8-7-9-28(17-26)42-23(4)39)19-27(18-32(29(34)21-37)43-24(5)40)38(20-22(2)3)33(41)16-25-10-11-30(35)31(36)15-25/h6-11,15,17,22,27,29,32H,1,12-14,16,18-21H2,2-5H3/t27-,29+,32?,34+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 629.63 g/mol, XLogP of 6.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 67728941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).