[(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

C36H50N2O5 — CID 67727959

IUPAC[(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C3)c1
InChIInChI=1S/C36H50N2O5/c1-26(2)24-38(35(41)18-11-7-10-15-29-13-8-6-9-14-29)31-22-34(43-28(4)40)33-25-37(5)20-19-36(33,23-31)30-16-12-17-32(21-30)42-27(3)39/h6,8-9,12-14,16-17,21,26,31,33-34H,7,10-11,15,18-20,22-25H2,1-5H3/t31-,33-,34?,36-/m0/s1
InChIKeyXBCBDCXJRUQJPN-OAPLMYFMSA-N
MW590.81 g/mol
LogP6.18
Rot. Bonds12

About [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate

[(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (PubChem CID 67727959) has the molecular formula C36H50N2O5 and a molecular weight of 590.81 g/mol. Its IUPAC name is [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.

Molecular Properties

Compound Name[(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
PubChem CID67727959
Molecular FormulaC36H50N2O5
Molecular Weight590.81 g/mol
Exact Mass590.37
IUPAC Name[(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate
SMILESCC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C3)c1
InChIInChI=1S/C36H50N2O5/c1-26(2)24-38(35(41)18-11-7-10-15-29-13-8-6-9-14-29)31-22-34(43-28(4)40)33-25-37(5)20-19-36(33,23-31)30-16-12-17-32(21-30)42-27(3)39/h6,8-9,12-14,16-17,21,26,31,33-34H,7,10-11,15,18-20,22-25H2,1-5H3/t31-,33-,34?,36-/m0/s1
InChIKeyXBCBDCXJRUQJPN-OAPLMYFMSA-N
XLogP6.18
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.81
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The IUPAC name of [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate (CID 67727959) is [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate.
What is the SMILES notation for [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The canonical SMILES for [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is CC(=O)Oc1cccc([C@@]23CCN(C)C[C@H]2C(OC(C)=O)C[C@H](N(CC(C)C)C(=O)CCCCCc2ccccc2)C3)c1.
What is the InChIKey of [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
The InChIKey is XBCBDCXJRUQJPN-OAPLMYFMSA-N. The full InChI is InChI=1S/C36H50N2O5/c1-26(2)24-38(35(41)18-11-7-10-15-29-13-8-6-9-14-29)31-22-34(43-28(4)40)33-25-37(5)20-19-36(33,23-31)30-16-12-17-32(21-30)42-27(3)39/h6,8-9,12-14,16-17,21,26,31,33-34H,7,10-11,15,18-20,22-25H2,1-5H3/t31-,33-,34?,36-/m0/s1.
What are the key properties of [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate?
[(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate has a molecular weight of 590.81 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,6R,8aS)-4a-(3-acetyloxyphenyl)-2-methyl-6-[2-methylpropyl(6-phenylhexanoyl)amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-8-yl] acetate is sourced from PubChem (CID 67727959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).