methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate

C26H37NO5 — CID 134526055

IUPACmethyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate
SMILESCOC(=O)CCc1cc(OC)c(O)c([C@@]23CCN(CC4CC4)C(C)C2CCC(=O)C3)c1C
InChIInChI=1S/C26H37NO5/c1-16-19(7-10-23(29)32-4)13-22(31-3)25(30)24(16)26-11-12-27(15-18-5-6-18)17(2)21(26)9-8-20(28)14-26/h13,17-18,21,30H,5-12,14-15H2,1-4H3/t17?,21?,26-/m1/s1
InChIKeyLZKBWOYSUSXUPU-NPCHLFKRSA-N
MW443.58 g/mol
LogP3.93
Rot. Bonds7

About methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate

methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate (PubChem CID 134526055) has the molecular formula C26H37NO5 and a molecular weight of 443.58 g/mol. Its IUPAC name is methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate
PubChem CID134526055
Molecular FormulaC26H37NO5
Molecular Weight443.58 g/mol
Exact Mass443.27
IUPAC Namemethyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate
SMILESCOC(=O)CCc1cc(OC)c(O)c([C@@]23CCN(CC4CC4)C(C)C2CCC(=O)C3)c1C
InChIInChI=1S/C26H37NO5/c1-16-19(7-10-23(29)32-4)13-22(31-3)25(30)24(16)26-11-12-27(15-18-5-6-18)17(2)21(26)9-8-20(28)14-26/h13,17-18,21,30H,5-12,14-15H2,1-4H3/t17?,21?,26-/m1/s1
InChIKeyLZKBWOYSUSXUPU-NPCHLFKRSA-N
XLogP3.93
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate with MolForge

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Related Compounds

methyl (E)-3-[17-(cyclopropylmethyl)-3-hydroxy-4-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]prop-2-enoate
CID 157414906
methyl (E)-3-[(7aS,12bR)-3-(cyclopropylmethyl)-9-methoxy-4,12-dimethyl-7-oxo-2,4,4a,5,6,7a-hexahydro-1H-[1]benzofuro[3,2-e]isoquinolin-11-yl]prop-2-enoate
CID 126538949
2-[[3-(1,2-dimethyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl)-2-hydroxy-4-methylphenoxy]carbonylamino]acetic acid;propane
CID 143836124
17-(cyclopropylmethyl)-3-hydroxy-4-methyl-6-prop-1-en-2-yl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 161413881
(1S,9R,10R,12S)-17-(cyclopropylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737781
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
(1S,9R,10R)-17-(cyclopropylmethyl)-6-ethyl-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 70357634
(1S,9R)-N-[2-[4-(1,3-benzodioxol-5-yl)phenyl]ethyl]-17-(cyclopropylmethyl)-3-hydroxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4-carboxamide
CID 122546100
(1S,9R,10R)-6-bromo-3-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 22217038
tert-butyl 3-[(4R,7S,7aR,12bS)-7-acetamido-9-hydroxy-3,4,12-trimethyl-1,2,4,4a,5,6,7,7a-octahydro-[1]benzofuro[3,2-e]isoquinolin-11-yl]propanoate
CID 130178211
(1S,9R,10R,12S)-17-(cyclobutylmethyl)-3-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 86737784
(1S,9S,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;methanesulfonic acid
CID 3056063

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate?
The IUPAC name of methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate (CID 134526055) is methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate?
The canonical SMILES for methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate is COC(=O)CCc1cc(OC)c(O)c([C@@]23CCN(CC4CC4)C(C)C2CCC(=O)C3)c1C.
What is the InChIKey of methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate?
The InChIKey is LZKBWOYSUSXUPU-NPCHLFKRSA-N. The full InChI is InChI=1S/C26H37NO5/c1-16-19(7-10-23(29)32-4)13-22(31-3)25(30)24(16)26-11-12-27(15-18-5-6-18)17(2)21(26)9-8-20(28)14-26/h13,17-18,21,30H,5-12,14-15H2,1-4H3/t17?,21?,26-/m1/s1.
What are the key properties of methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate?
methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate has a molecular weight of 443.58 g/mol, XLogP of 3.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[(4aR)-2-(cyclopropylmethyl)-1-methyl-6-oxo-3,4,5,7,8,8a-hexahydro-1H-isoquinolin-4a-yl]-4-hydroxy-5-methoxy-2-methylphenyl]propanoate is sourced from PubChem (CID 134526055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).