N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide

C27H32Cl2N2O2 — CID 18661888

IUPACN-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C27H32Cl2N2O2/c1-3-12-31-13-11-27(20-5-4-6-23(16-20)33-2)17-22(9-8-21(27)18-31)30-26(32)15-19-7-10-24(28)25(29)14-19/h3-7,10,14,16,21-22H,1,8-9,11-13,15,17-18H2,2H3,(H,30,32)/t21-,22-,27+/m1/s1
InChIKeyRDPKJQLQCCNNBZ-LOYIFYEOSA-N
MW487.47 g/mol
LogP5.66
Rot. Bonds7

About N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide

N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (PubChem CID 18661888) has the molecular formula C27H32Cl2N2O2 and a molecular weight of 487.47 g/mol. Its IUPAC name is N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
PubChem CID18661888
Molecular FormulaC27H32Cl2N2O2
Molecular Weight487.47 g/mol
Exact Mass486.18
IUPAC NameN-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide
SMILESC=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1
InChIInChI=1S/C27H32Cl2N2O2/c1-3-12-31-13-11-27(20-5-4-6-23(16-20)33-2)17-22(9-8-21(27)18-31)30-26(32)15-19-7-10-24(28)25(29)14-19/h3-7,10,14,16,21-22H,1,8-9,11-13,15,17-18H2,2H3,(H,30,32)/t21-,22-,27+/m1/s1
InChIKeyRDPKJQLQCCNNBZ-LOYIFYEOSA-N
XLogP5.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The IUPAC name of N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide (CID 18661888) is N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide.
What is the SMILES notation for N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The canonical SMILES for N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is C=CCN1CC[C@@]2(c3cccc(OC)c3)C[C@H](NC(=O)Cc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1.
What is the InChIKey of N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
The InChIKey is RDPKJQLQCCNNBZ-LOYIFYEOSA-N. The full InChI is InChI=1S/C27H32Cl2N2O2/c1-3-12-31-13-11-27(20-5-4-6-23(16-20)33-2)17-22(9-8-21(27)18-31)30-26(32)15-19-7-10-24(28)25(29)14-19/h3-7,10,14,16,21-22H,1,8-9,11-13,15,17-18H2,2H3,(H,30,32)/t21-,22-,27+/m1/s1.
What are the key properties of N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide?
N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide has a molecular weight of 487.47 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aR,6R,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-2-(3,4-dichlorophenyl)acetamide is sourced from PubChem (CID 18661888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).