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

C26H33NO5 — CID 126538949

IUPACmethyl (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
SMILESCOC(=O)/C=C/c1cc(OC)c2c(c1C)[C@@]13CCN(CC4CC4)C(C)C1CCC(=O)[C@H]3O2
InChIInChI=1S/C26H33NO5/c1-15-18(7-10-22(29)31-4)13-21(30-3)24-23(15)26-11-12-27(14-17-5-6-17)16(2)19(26)8-9-20(28)25(26)32-24/h7,10,13,16-17,19,25H,5-6,8-9,11-12,14H2,1-4H3/b10-7+/t16?,19?,25-,26-/m1/s1
InChIKeyPGNZSHTVWUVDSV-PGRYFAFXSA-N
MW439.55 g/mol
LogP3.67
Rot. Bonds5

About 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

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 (PubChem CID 126538949) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID126538949
Molecular FormulaC26H33NO5
Molecular Weight439.55 g/mol
Exact Mass439.24
IUPAC Namemethyl (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
SMILESCOC(=O)/C=C/c1cc(OC)c2c(c1C)[C@@]13CCN(CC4CC4)C(C)C1CCC(=O)[C@H]3O2
InChIInChI=1S/C26H33NO5/c1-15-18(7-10-22(29)31-4)13-21(30-3)24-23(15)26-11-12-27(14-17-5-6-17)16(2)19(26)8-9-20(28)25(26)32-24/h7,10,13,16-17,19,25H,5-6,8-9,11-12,14H2,1-4H3/b10-7+/t16?,19?,25-,26-/m1/s1
InChIKeyPGNZSHTVWUVDSV-PGRYFAFXSA-N
XLogP3.67
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-11-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70357830
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
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
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methylcarbamic acid
CID 162032113
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 25257433
(4R,4aR,7aR,12bS)-3-(cyclopropylmethyl)-9-hydroxy-11-(3-methylbutoxy)-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68538309
3-(cyclopropylmethyl)-9-hydroxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 14698178
(4S,4aS,7aS)-3-acetyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 126538939
[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] (E)-3-phenylprop-2-enoate
CID 25257431
(4R,4aR,6S,7aR,12bS)-11-bromo-3-(cyclopropylmethyl)-9-methoxy-6-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70547914
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;benzoic acid
CID 66863399
(4S,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7a-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,13-dione
CID 51040493

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)/C=C/c1cc(OC)c2c(c1C)[C@@]13CCN(CC4CC4)C(C)C1CCC(=O)[C@H]3O2.
What is the InChIKey of 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?
The InChIKey is PGNZSHTVWUVDSV-PGRYFAFXSA-N. The full InChI is InChI=1S/C26H33NO5/c1-15-18(7-10-22(29)31-4)13-21(30-3)24-23(15)26-11-12-27(14-17-5-6-17)16(2)19(26)8-9-20(28)25(26)32-24/h7,10,13,16-17,19,25H,5-6,8-9,11-12,14H2,1-4H3/b10-7+/t16?,19?,25-,26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126538949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).