2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide

C25H30Cl2N2O3 — CID 67727940

IUPAC2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide
SMILESCOc1cccc(C23CCN(C)CC2C(O)C[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C25H30Cl2N2O3/c1-29-9-8-25(17-4-3-5-19(12-17)32-2)14-18(13-23(30)20(25)15-29)28-24(31)11-16-6-7-21(26)22(27)10-16/h3-7,10,12,18,20,23,30H,8-9,11,13-15H2,1-2H3,(H,28,31)/t18-,20?,23?,25?/m0/s1
InChIKeyQTEUCUNAAROPBT-LWTPLLIUSA-N
MW477.43 g/mol
LogP4.07
Rot. Bonds5

About 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide

2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide (PubChem CID 67727940) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide
PubChem CID67727940
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide
SMILESCOc1cccc(C23CCN(C)CC2C(O)C[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1
InChIInChI=1S/C25H30Cl2N2O3/c1-29-9-8-25(17-4-3-5-19(12-17)32-2)14-18(13-23(30)20(25)15-29)28-24(31)11-16-6-7-21(26)22(27)10-16/h3-7,10,12,18,20,23,30H,8-9,11,13-15H2,1-2H3,(H,28,31)/t18-,20?,23?,25?/m0/s1
InChIKeyQTEUCUNAAROPBT-LWTPLLIUSA-N
XLogP4.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.43
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide (CID 67727940) is 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide is COc1cccc(C23CCN(C)CC2C(O)C[C@H](NC(=O)Cc2ccc(Cl)c(Cl)c2)C3)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide?
The InChIKey is QTEUCUNAAROPBT-LWTPLLIUSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c1-29-9-8-25(17-4-3-5-19(12-17)32-2)14-18(13-23(30)20(25)15-29)28-24(31)11-16-6-7-21(26)22(27)10-16/h3-7,10,12,18,20,23,30H,8-9,11,13-15H2,1-2H3,(H,28,31)/t18-,20?,23?,25?/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide?
2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide has a molecular weight of 477.43 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(6R)-8-hydroxy-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]acetamide is sourced from PubChem (CID 67727940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).