ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate

C23H30BrNO4 — CID 143822058

IUPACethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate
SMILESCC.COC(=O)C1=CC=C2C(C)N(C)CC[C@]23c2c(C)c(Br)cc(OC)c2O[C@H]13
InChIInChI=1S/C21H24BrNO4.C2H6/c1-11-15(22)10-16(25-4)18-17(11)21-8-9-23(3)12(2)14(21)7-6-13(19(21)27-18)20(24)26-5;1-2/h6-7,10,12,19H,8-9H2,1-5H3;1-2H3/t12?,19-,21-;/m1./s1
InChIKeyVVWIRYFEPMJBQJ-XQGRHCNBSA-N
MW464.40 g/mol
LogP4.55
Rot. Bonds2

About ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate

ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate (PubChem CID 143822058) has the molecular formula C23H30BrNO4 and a molecular weight of 464.40 g/mol. Its IUPAC name is ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate.

Molecular Properties

Compound Nameethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate
PubChem CID143822058
Molecular FormulaC23H30BrNO4
Molecular Weight464.40 g/mol
Exact Mass463.14
IUPAC Nameethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate
SMILESCC.COC(=O)C1=CC=C2C(C)N(C)CC[C@]23c2c(C)c(Br)cc(OC)c2O[C@H]13
InChIInChI=1S/C21H24BrNO4.C2H6/c1-11-15(22)10-16(25-4)18-17(11)21-8-9-23(3)12(2)14(21)7-6-13(19(21)27-18)20(24)26-5;1-2/h6-7,10,12,19H,8-9H2,1-5H3;1-2H3/t12?,19-,21-;/m1./s1
InChIKeyVVWIRYFEPMJBQJ-XQGRHCNBSA-N
XLogP4.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.40
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate with MolForge

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Related Compounds

(7aR)-7-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline;ethane
CID 145410413
(4R,4aS,6S,7aR,12bS)-6,11-dibromo-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10027810
5,9-dimethoxy-16-methyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,15.08,19]nonadeca-2,4,8,10,12(19)-pentaene
CID 123548718
(5S,12R)-9-methoxy-4,5,7-trimethyl-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
CID 146030829
2-(1-aminocyclobutyl)-4-bromo-6-methoxy-3-methylphenol
CID 117461200
(4S,7aS,12bR)-9-methoxy-3-methyl-1,2,4,6,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 53497301
2-hydroxypropyl 10-bromo-8-methoxy-3-methyl-5-oxo-2,3,6,6a-tetrahydro-1H-indeno[4,3a-b][1]benzofuran-11-carboxylate
CID 18719919
methyl (1S,2S,4S,5R,13S)-2-acetyloxy-10-bromo-4-hydroxy-8-methoxy-14-methyl-6-oxa-14-azapentacyclo[9.5.1.01,5.02,13.07,17]heptadeca-7(17),8,10-triene-4-carboxylate
CID 15967799
(1S,2S,9R,17S)-6-amino-14-bromo-12-methoxy-18-methyl-10-oxa-5-thia-7,18-diazahexacyclo[9.9.1.01,9.02,17.04,8.015,21]henicosa-4(8),6,11(21),12,14-pentaen-2-ol
CID 15967924
(4R,7aR,12bS)-7,9-dimethoxy-3-(trideuteriomethyl)-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 131706816
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-11-(18O)oxidanyl-1,2,4,4a,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 150532798
(4R,4aS,7S,7aR,12bS)-11-bromo-9-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 59105823

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate?
The IUPAC name of ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate (CID 143822058) is ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate.
What is the SMILES notation for ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate?
The canonical SMILES for ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate is CC.COC(=O)C1=CC=C2C(C)N(C)CC[C@]23c2c(C)c(Br)cc(OC)c2O[C@H]13.
What is the InChIKey of ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate?
The InChIKey is VVWIRYFEPMJBQJ-XQGRHCNBSA-N. The full InChI is InChI=1S/C21H24BrNO4.C2H6/c1-11-15(22)10-16(25-4)18-17(11)21-8-9-23(3)12(2)14(21)7-6-13(19(21)27-18)20(24)26-5;1-2/h6-7,10,12,19H,8-9H2,1-5H3;1-2H3/t12?,19-,21-;/m1./s1.
What are the key properties of ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate?
ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate has a molecular weight of 464.40 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (7aS,12bR)-11-bromo-9-methoxy-3,4,12-trimethyl-1,2,4,7a-tetrahydro-[1]benzofuro[3,2-e]isoquinoline-7-carboxylate is sourced from PubChem (CID 143822058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).