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

C29H34Cl2N2O3 — CID 18661850

IUPAC[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-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](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C29H34Cl2N2O3/c1-4-13-33-14-12-29(22-6-5-7-25(17-22)36-20(2)34)18-24(10-9-23(29)19-33)32(3)28(35)16-21-8-11-26(30)27(31)15-21/h4-8,11,15,17,23-24H,1,9-10,12-14,16,18-19H2,2-3H3/t23-,24+,29+/m1/s1
InChIKeyMXABNDOLYNORDU-UQARTHHBSA-N
MW529.51 g/mol
LogP5.92
Rot. Bonds7

About [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-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]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 18661850) has the molecular formula C29H34Cl2N2O3 and a molecular weight of 529.51 g/mol. Its IUPAC name is [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-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]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID18661850
Molecular FormulaC29H34Cl2N2O3
Molecular Weight529.51 g/mol
Exact Mass528.19
IUPAC Name[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-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](N(C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C29H34Cl2N2O3/c1-4-13-33-14-12-29(22-6-5-7-25(17-22)36-20(2)34)18-24(10-9-23(29)19-33)32(3)28(35)16-21-8-11-26(30)27(31)15-21/h4-8,11,15,17,23-24H,1,9-10,12-14,16,18-19H2,2-3H3/t23-,24+,29+/m1/s1
InChIKeyMXABNDOLYNORDU-UQARTHHBSA-N
XLogP5.92
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 55.92
H-Bond Donors ≤ 50
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]-methylamino]-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]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 18661850) is [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-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]-methylamino]-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]-methylamino]-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](N(C)C(=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]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is MXABNDOLYNORDU-UQARTHHBSA-N. The full InChI is InChI=1S/C29H34Cl2N2O3/c1-4-13-33-14-12-29(22-6-5-7-25(17-22)36-20(2)34)18-24(10-9-23(29)19-33)32(3)28(35)16-21-8-11-26(30)27(31)15-21/h4-8,11,15,17,23-24H,1,9-10,12-14,16,18-19H2,2-3H3/t23-,24+,29+/m1/s1.
What are the key properties of [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-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]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 529.51 g/mol, XLogP of 5.92, 7 rotatable bonds, 0 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]-methylamino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 18661850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).