[3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C30H34N2O4 — CID 57289248

IUPAC[3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCOC1CC(NC(=O)c2ccc3ccccc3c2)CC2(c3cccc(OC(C)=O)c3)CCN(C)CC12
InChIInChI=1S/C30H34N2O4/c1-20(33)36-26-10-6-9-24(16-26)30-13-14-32(2)19-27(30)28(35-3)17-25(18-30)31-29(34)23-12-11-21-7-4-5-8-22(21)15-23/h4-12,15-16,25,27-28H,13-14,17-19H2,1-3H3,(H,31,34)
InChIKeyLRNQLCXDUPEMLU-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.56
Rot. Bonds5

About [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 57289248) has the molecular formula C30H34N2O4 and a molecular weight of 486.61 g/mol. Its IUPAC name is [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID57289248
Molecular FormulaC30H34N2O4
Molecular Weight486.61 g/mol
Exact Mass486.25
IUPAC Name[3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESCOC1CC(NC(=O)c2ccc3ccccc3c2)CC2(c3cccc(OC(C)=O)c3)CCN(C)CC12
InChIInChI=1S/C30H34N2O4/c1-20(33)36-26-10-6-9-24(16-26)30-13-14-32(2)19-27(30)28(35-3)17-25(18-30)31-29(34)23-12-11-21-7-4-5-8-22(21)15-23/h4-12,15-16,25,27-28H,13-14,17-19H2,1-3H3,(H,31,34)
InChIKeyLRNQLCXDUPEMLU-UHFFFAOYSA-N
XLogP4.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 57289248) is [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is COC1CC(NC(=O)c2ccc3ccccc3c2)CC2(c3cccc(OC(C)=O)c3)CCN(C)CC12.
What is the InChIKey of [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is LRNQLCXDUPEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4/c1-20(33)36-26-10-6-9-24(16-26)30-13-14-32(2)19-27(30)28(35-3)17-25(18-30)31-29(34)23-12-11-21-7-4-5-8-22(21)15-23/h4-12,15-16,25,27-28H,13-14,17-19H2,1-3H3,(H,31,34).
What are the key properties of [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 486.61 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-methoxy-2-methyl-6-(naphthalene-2-carbonylamino)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 57289248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).