acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate

C70H72N4O20 — CID 161041099

IUPACacetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate
SMILESC.CC(=O)OC(C)=O.COC(=O)c1nc(CN(C)C)c2cc(Oc3ccc(C)cc3)ccc2c1O.COC(=O)c1nc(COC(C)=O)c2cc(Oc3ccc(C)cc3)ccc2c1O.COC(=O)c1nc(COC(C)=O)c2cc(Oc3ccc(C)cc3)ccc2c1OC(C)=O
InChIInChI=1S/C23H21NO7.C21H22N2O4.C21H19NO6.C4H6O3.CH4/c1-13-5-7-16(8-6-13)31-17-9-10-18-19(11-17)20(12-29-14(2)25)24-21(23(27)28-4)22(18)30-15(3)26;1-13-5-7-14(8-6-13)27-15-9-10-16-17(11-15)18(12-23(2)3)22-19(20(16)24)21(25)26-4;1-12-4-6-14(7-5-12)28-15-8-9-16-17(10-15)18(11-27-13(2)23)22-19(20(16)24)21(25)26-3;1-3(5)7-4(2)6;/h5-11H,12H2,1-4H3;5-11,24H,12H2,1-4H3;4-10,24H,11H2,1-3H3;1-2H3;1H4
InChIKeyUAWVPAHVUUQXPX-UHFFFAOYSA-N
MW1289.35 g/mol
LogP12.62
Rot. Bonds16

About acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate

acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate (PubChem CID 161041099) has the molecular formula C70H72N4O20 and a molecular weight of 1289.35 g/mol. Its IUPAC name is acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameacetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate
PubChem CID161041099
Molecular FormulaC70H72N4O20
Molecular Weight1289.35 g/mol
Exact Mass1288.47
IUPAC Nameacetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate
SMILESC.CC(=O)OC(C)=O.COC(=O)c1nc(CN(C)C)c2cc(Oc3ccc(C)cc3)ccc2c1O.COC(=O)c1nc(COC(C)=O)c2cc(Oc3ccc(C)cc3)ccc2c1O.COC(=O)c1nc(COC(C)=O)c2cc(Oc3ccc(C)cc3)ccc2c1OC(C)=O
InChIInChI=1S/C23H21NO7.C21H22N2O4.C21H19NO6.C4H6O3.CH4/c1-13-5-7-16(8-6-13)31-17-9-10-18-19(11-17)20(12-29-14(2)25)24-21(23(27)28-4)22(18)30-15(3)26;1-13-5-7-14(8-6-13)27-15-9-10-16-17(11-15)18(12-23(2)3)22-19(20(16)24)21(25)26-4;1-12-4-6-14(7-5-12)28-15-8-9-16-17(10-15)18(11-27-13(2)23)22-19(20(16)24)21(25)26-3;1-3(5)7-4(2)6;/h5-11H,12H2,1-4H3;5-11,24H,12H2,1-4H3;4-10,24H,11H2,1-3H3;1-2H3;1H4
InChIKeyUAWVPAHVUUQXPX-UHFFFAOYSA-N
XLogP12.62
TPSA311.23 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.35
LogP ≤ 512.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate?
The IUPAC name of acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate (CID 161041099) is acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate.
What is the SMILES notation for acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate?
The canonical SMILES for acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate is C.CC(=O)OC(C)=O.COC(=O)c1nc(CN(C)C)c2cc(Oc3ccc(C)cc3)ccc2c1O.COC(=O)c1nc(COC(C)=O)c2cc(Oc3ccc(C)cc3)ccc2c1O.COC(=O)c1nc(COC(C)=O)c2cc(Oc3ccc(C)cc3)ccc2c1OC(C)=O.
What is the InChIKey of acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate?
The InChIKey is UAWVPAHVUUQXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO7.C21H22N2O4.C21H19NO6.C4H6O3.CH4/c1-13-5-7-16(8-6-13)31-17-9-10-18-19(11-17)20(12-29-14(2)25)24-21(23(27)28-4)22(18)30-15(3)26;1-13-5-7-14(8-6-13)27-15-9-10-16-17(11-15)18(12-23(2)3)22-19(20(16)24)21(25)26-4;1-12-4-6-14(7-5-12)28-15-8-9-16-17(10-15)18(11-27-13(2)23)22-19(20(16)24)21(25)26-3;1-3(5)7-4(2)6;/h5-11H,12H2,1-4H3;5-11,24H,12H2,1-4H3;4-10,24H,11H2,1-3H3;1-2H3;1H4.
What are the key properties of acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate?
acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate has a molecular weight of 1289.35 g/mol, XLogP of 12.62, 16 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl acetate;methane;methyl 4-acetyloxy-1-(acetyloxymethyl)-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-(acetyloxymethyl)-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate;methyl 1-[(dimethylamino)methyl]-4-hydroxy-7-(4-methylphenoxy)isoquinoline-3-carboxylate is sourced from PubChem (CID 161041099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).