6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol

C33H36BrNO5 — CID 157291732

IUPAC6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol
SMILESCc1cc2c(cc1/C=C/Br)OCCO2.Cc1cc2c(cc1/C=C/C1NCCc3cc(C)c(CO)cc31)OCCO2
InChIInChI=1S/C22H25NO3.C11H11BrO2/c1-14-9-17-5-6-23-20(19(17)11-18(14)13-24)4-3-16-12-22-21(10-15(16)2)25-7-8-26-22;1-8-6-10-11(14-5-4-13-10)7-9(8)2-3-12/h3-4,9-12,20,23-24H,5-8,13H2,1-2H3;2-3,6-7H,4-5H2,1H3/b4-3+;3-2+
InChIKeyBAWQCCMOGMWLMB-VWJMYZPHSA-N
MW606.56 g/mol
LogP6.60
Rot. Bonds4

About 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol

6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol (PubChem CID 157291732) has the molecular formula C33H36BrNO5 and a molecular weight of 606.56 g/mol. Its IUPAC name is 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol.

Molecular Properties

Compound Name6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol
PubChem CID157291732
Molecular FormulaC33H36BrNO5
Molecular Weight606.56 g/mol
Exact Mass605.18
IUPAC Name6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol
SMILESCc1cc2c(cc1/C=C/Br)OCCO2.Cc1cc2c(cc1/C=C/C1NCCc3cc(C)c(CO)cc31)OCCO2
InChIInChI=1S/C22H25NO3.C11H11BrO2/c1-14-9-17-5-6-23-20(19(17)11-18(14)13-24)4-3-16-12-22-21(10-15(16)2)25-7-8-26-22;1-8-6-10-11(14-5-4-13-10)7-9(8)2-3-12/h3-4,9-12,20,23-24H,5-8,13H2,1-2H3;2-3,6-7H,4-5H2,1H3/b4-3+;3-2+
InChIKeyBAWQCCMOGMWLMB-VWJMYZPHSA-N
XLogP6.60
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.56
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol?
The IUPAC name of 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol (CID 157291732) is 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol.
What is the SMILES notation for 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol?
The canonical SMILES for 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol is Cc1cc2c(cc1/C=C/Br)OCCO2.Cc1cc2c(cc1/C=C/C1NCCc3cc(C)c(CO)cc31)OCCO2.
What is the InChIKey of 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol?
The InChIKey is BAWQCCMOGMWLMB-VWJMYZPHSA-N. The full InChI is InChI=1S/C22H25NO3.C11H11BrO2/c1-14-9-17-5-6-23-20(19(17)11-18(14)13-24)4-3-16-12-22-21(10-15(16)2)25-7-8-26-22;1-8-6-10-11(14-5-4-13-10)7-9(8)2-3-12/h3-4,9-12,20,23-24H,5-8,13H2,1-2H3;2-3,6-7H,4-5H2,1H3/b4-3+;3-2+.
What are the key properties of 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol?
6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol has a molecular weight of 606.56 g/mol, XLogP of 6.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-bromoethenyl]-7-methyl-2,3-dihydro-1,4-benzodioxine;[6-methyl-1-[(E)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,2,3,4-tetrahydroisoquinolin-7-yl]methanol is sourced from PubChem (CID 157291732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).