2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane

C27H44N2O7 — CID 143836115

IUPAC2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane
SMILESCC.CCC.COc1c(OC(=O)NCC(=O)O)ccc(C)c1C12CCN(C)C(C)C1(O)CCC(=O)C2
InChIInChI=1S/C22H30N2O7.C3H8.C2H6/c1-13-5-6-16(31-20(28)23-12-17(26)27)19(30-4)18(13)21-9-10-24(3)14(2)22(21,29)8-7-15(25)11-21;1-3-2;1-2/h5-6,14,29H,7-12H2,1-4H3,(H,23,28)(H,26,27);3H2,1-2H3;1-2H3
InChIKeyJACVRRHWIVFSHB-UHFFFAOYSA-N
MW508.66 g/mol
LogP4.07
Rot. Bonds5

About 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane

2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane (PubChem CID 143836115) has the molecular formula C27H44N2O7 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane.

Molecular Properties

Compound Name2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane
PubChem CID143836115
Molecular FormulaC27H44N2O7
Molecular Weight508.66 g/mol
Exact Mass508.31
IUPAC Name2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane
SMILESCC.CCC.COc1c(OC(=O)NCC(=O)O)ccc(C)c1C12CCN(C)C(C)C1(O)CCC(=O)C2
InChIInChI=1S/C22H30N2O7.C3H8.C2H6/c1-13-5-6-16(31-20(28)23-12-17(26)27)19(30-4)18(13)21-9-10-24(3)14(2)22(21,29)8-7-15(25)11-21;1-3-2;1-2/h5-6,14,29H,7-12H2,1-4H3,(H,23,28)(H,26,27);3H2,1-2H3;1-2H3
InChIKeyJACVRRHWIVFSHB-UHFFFAOYSA-N
XLogP4.07
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane?
The IUPAC name of 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane (CID 143836115) is 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane.
What is the SMILES notation for 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane?
The canonical SMILES for 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane is CC.CCC.COc1c(OC(=O)NCC(=O)O)ccc(C)c1C12CCN(C)C(C)C1(O)CCC(=O)C2.
What is the InChIKey of 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane?
The InChIKey is JACVRRHWIVFSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O7.C3H8.C2H6/c1-13-5-6-16(31-20(28)23-12-17(26)27)19(30-4)18(13)21-9-10-24(3)14(2)22(21,29)8-7-15(25)11-21;1-3-2;1-2/h5-6,14,29H,7-12H2,1-4H3,(H,23,28)(H,26,27);3H2,1-2H3;1-2H3.
What are the key properties of 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane?
2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane has a molecular weight of 508.66 g/mol, XLogP of 4.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(8a-hydroxy-1,2-dimethyl-6-oxo-1,3,4,5,7,8-hexahydroisoquinolin-4a-yl)-2-methoxy-4-methylphenoxy]carbonylamino]acetic acid;ethane;propane is sourced from PubChem (CID 143836115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).