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

C32H40Cl2N2O3 — CID 18661835

IUPAC[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C32H40Cl2N2O3/c1-5-14-35-15-13-32(25-7-6-8-28(18-25)39-23(4)37)19-27(11-10-26(32)21-35)36(20-22(2)3)31(38)17-24-9-12-29(33)30(34)16-24/h5-9,12,16,18,22,26-27H,1,10-11,13-15,17,19-21H2,2-4H3/t26-,27+,32+/m1/s1
InChIKeySTTPJFKIYYPFGI-CUJVHAHTSA-N
MW571.59 g/mol
LogP6.94
Rot. Bonds9

About [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 18661835) has the molecular formula C32H40Cl2N2O3 and a molecular weight of 571.59 g/mol. Its IUPAC name is [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID18661835
Molecular FormulaC32H40Cl2N2O3
Molecular Weight571.59 g/mol
Exact Mass570.24
IUPAC Name[3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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](N(CC(C)C)C(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C32H40Cl2N2O3/c1-5-14-35-15-13-32(25-7-6-8-28(18-25)39-23(4)37)19-27(11-10-26(32)21-35)36(20-22(2)3)31(38)17-24-9-12-29(33)30(34)16-24/h5-9,12,16,18,22,26-27H,1,10-11,13-15,17,19-21H2,2-4H3/t26-,27+,32+/m1/s1
InChIKeySTTPJFKIYYPFGI-CUJVHAHTSA-N
XLogP6.94
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 56.94
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]-(2-methylpropyl)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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 18661835) is [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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]-(2-methylpropyl)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]-(2-methylpropyl)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](N(CC(C)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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is STTPJFKIYYPFGI-CUJVHAHTSA-N. The full InChI is InChI=1S/C32H40Cl2N2O3/c1-5-14-35-15-13-32(25-7-6-8-28(18-25)39-23(4)37)19-27(11-10-26(32)21-35)36(20-22(2)3)31(38)17-24-9-12-29(33)30(34)16-24/h5-9,12,16,18,22,26-27H,1,10-11,13-15,17,19-21H2,2-4H3/t26-,27+,32+/m1/s1.
What are the key properties of [3-[(4aR,6S,8aS)-6-[[2-(3,4-dichlorophenyl)acetyl]-(2-methylpropyl)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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 571.59 g/mol, XLogP of 6.94, 9 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]-(2-methylpropyl)amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 18661835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).