6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate

C33H27Br2NO8 — CID 91306965

IUPAC6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(c2cc(OC)c3c(c2)OCO3)c2ccccc2CN1c1ccccc1Br.COc1cc(Br)cc2c1OCO2
InChIInChI=1S/C25H20BrNO5.C8H7BrO3/c1-29-20-11-16(12-21-24(20)32-14-31-21)22-17-8-4-3-7-15(17)13-27(23(22)25(28)30-2)19-10-6-5-9-18(19)26;1-10-6-2-5(9)3-7-8(6)12-4-11-7/h3-12H,13-14H2,1-2H3;2-3H,4H2,1H3
InChIKeyWAZVCFAAVRQHRU-UHFFFAOYSA-N
MW725.39 g/mol
LogP7.33
Rot. Bonds5

About 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate

6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate (PubChem CID 91306965) has the molecular formula C33H27Br2NO8 and a molecular weight of 725.39 g/mol. Its IUPAC name is 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Name6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate
PubChem CID91306965
Molecular FormulaC33H27Br2NO8
Molecular Weight725.39 g/mol
Exact Mass723.01
IUPAC Name6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)C1=C(c2cc(OC)c3c(c2)OCO3)c2ccccc2CN1c1ccccc1Br.COc1cc(Br)cc2c1OCO2
InChIInChI=1S/C25H20BrNO5.C8H7BrO3/c1-29-20-11-16(12-21-24(20)32-14-31-21)22-17-8-4-3-7-15(17)13-27(23(22)25(28)30-2)19-10-6-5-9-18(19)26;1-10-6-2-5(9)3-7-8(6)12-4-11-7/h3-12H,13-14H2,1-2H3;2-3H,4H2,1H3
InChIKeyWAZVCFAAVRQHRU-UHFFFAOYSA-N
XLogP7.33
TPSA84.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.39
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate?
The IUPAC name of 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate (CID 91306965) is 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate?
The canonical SMILES for 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate is COC(=O)C1=C(c2cc(OC)c3c(c2)OCO3)c2ccccc2CN1c1ccccc1Br.COc1cc(Br)cc2c1OCO2.
What is the InChIKey of 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate?
The InChIKey is WAZVCFAAVRQHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrNO5.C8H7BrO3/c1-29-20-11-16(12-21-24(20)32-14-31-21)22-17-8-4-3-7-15(17)13-27(23(22)25(28)30-2)19-10-6-5-9-18(19)26;1-10-6-2-5(9)3-7-8(6)12-4-11-7/h3-12H,13-14H2,1-2H3;2-3H,4H2,1H3.
What are the key properties of 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate?
6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate has a molecular weight of 725.39 g/mol, XLogP of 7.33, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-methoxy-1,3-benzodioxole;methyl 2-(2-bromophenyl)-4-(7-methoxy-1,3-benzodioxol-5-yl)-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 91306965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).