3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline

C78H50Br2Cl3IN14O7S2 — CID 158332540

About 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline

3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline (PubChem CID 158332540) has the molecular formula C78H50Br2Cl3IN14O7S2 and a molecular weight of 1752.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline
• PubChem CID: 158332540
• Molecular Formula: C78H50Br2Cl3IN14O7S2
• Molecular Weight: 1752.55 g/mol
• Exact Mass: 1747.99
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline
• SMILES: COc1c(-c2ccc3c(c2)OCO3)cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12.Clc1c(-c2ccc3c(c2)OCO3)cnc2ccc(Br)cc12.Clc1c(I)cnc2ccc(Br)cc12.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6ccc7c(c6)OCO7)c(Cl)c5c4)n3c2)cn1
• InChI: InChI=1S/C27H20N6O3S.C26H17ClN6O2S.C16H9BrClNO2.C9H4BrClIN/c1-32-13-18(11-29-32)17-4-8-25-30-31-27(33(25)14-17)37-19-5-6-22-20(10-19)26(34-2)21(12-28-22)16-3-7-23-24(9-16)36-15-35-23;1-32-12-17(10-29-32)16-3-7-24-30-31-26(33(24)13-16)36-18-4-5-21-19(9-18)25(27)20(11-28-21)15-2-6-22-23(8-15)35-14-34-22;17-10-2-3-13-11(6-10)16(18)12(7-19-13)9-1-4-14-15(5-9)21-8-20-14;10-5-1-2-8-6(3-5)9(11)7(12)4-13-8/h3-14H,15H2,1-2H3;2-13H,14H2,1H3;1-7H,8H2;1-4H
• InChIKey: GQELZRQDYNLKNT-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 212.19 Ų
• H-Bond Acceptors: 23
• Rotatable Bonds: 10
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.55
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline (CID 158332540) is 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline is COc1c(-c2ccc3c(c2)OCO3)cnc2ccc(Sc3nnc4ccc(-c5cnn(C)c5)cn34)cc12.Clc1c(-c2ccc3c(c2)OCO3)cnc2ccc(Br)cc12.Clc1c(I)cnc2ccc(Br)cc12.Cn1cc(-c2ccc3nnc(Sc4ccc5ncc(-c6ccc7c(c6)OCO7)c(Cl)c5c4)n3c2)cn1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline?

The InChIKey is GQELZRQDYNLKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6O3S.C26H17ClN6O2S.C16H9BrClNO2.C9H4BrClIN/c1-32-13-18(11-29-32)17-4-8-25-30-31-27(33(25)14-17)37-19-5-6-22-20(10-19)26(34-2)21(12-28-22)16-3-7-23-24(9-16)36-15-35-23;1-32-12-17(10-29-32)16-3-7-24-30-31-26(33(24)13-16)36-18-4-5-21-19(9-18)25(27)20(11-28-21)15-2-6-22-23(8-15)35-14-34-22;17-10-2-3-13-11(6-10)16(18)12(7-19-13)9-1-4-14-15(5-9)21-8-20-14;10-5-1-2-8-6(3-5)9(11)7(12)4-13-8/h3-14H,15H2,1-2H3;2-13H,14H2,1H3;1-7H,8H2;1-4H.

What are the key properties of 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline?

3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline has a molecular weight of 1752.55 g/mol, XLogP of 20.41, 10 rotatable bonds, 0 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-6-bromo-4-chloroquinoline;3-(1,3-benzodioxol-5-yl)-4-chloro-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;3-(1,3-benzodioxol-5-yl)-4-methoxy-6-[[6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]sulfanyl]quinoline;6-bromo-4-chloro-3-iodoquinoline is sourced from PubChem (CID 158332540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).