[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C28H32Cl2N2O3 — CID 18661844

IUPAC[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C28H32Cl2N2O3/c1-3-12-32-13-11-28(21-5-4-6-24(16-21)35-19(2)33)17-23(9-8-22(28)18-32)31-27(34)15-20-7-10-25(29)26(30)14-20/h3-7,10,14,16,22-23H,1,8-9,11-13,15,17-18H2,2H3,(H,31,34)/t22-,23+,28+/m1/s1
InChIKeyXCRFVRMRKYTYPN-IWHLBADBSA-N
MW515.48 g/mol
LogP5.58
Rot. Bonds7

About [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 18661844) has the molecular formula C28H32Cl2N2O3 and a molecular weight of 515.48 g/mol. Its IUPAC name is [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID18661844
Molecular FormulaC28H32Cl2N2O3
Molecular Weight515.48 g/mol
Exact Mass514.18
IUPAC Name[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C28H32Cl2N2O3/c1-3-12-32-13-11-28(21-5-4-6-24(16-21)35-19(2)33)17-23(9-8-22(28)18-32)31-27(34)15-20-7-10-25(29)26(30)14-20/h3-7,10,14,16,22-23H,1,8-9,11-13,15,17-18H2,2H3,(H,31,34)/t22-,23+,28+/m1/s1
InChIKeyXCRFVRMRKYTYPN-IWHLBADBSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.48
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 18661844) is [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-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)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is XCRFVRMRKYTYPN-IWHLBADBSA-N. The full InChI is InChI=1S/C28H32Cl2N2O3/c1-3-12-32-13-11-28(21-5-4-6-24(16-21)35-19(2)33)17-23(9-8-22(28)18-32)31-27(34)15-20-7-10-25(29)26(30)14-20/h3-7,10,14,16,22-23H,1,8-9,11-13,15,17-18H2,2H3,(H,31,34)/t22-,23+,28+/m1/s1.
What are the key properties of [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 515.48 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 18661844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).