4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile

C59H69BBrN7O4 — CID 160864821

About 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile

4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile (PubChem CID 160864821) has the molecular formula C59H69BBrN7O4 and a molecular weight of 1030.96 g/mol. Its IUPAC name is 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile.

Molecular Properties

• Compound Name: 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
• PubChem CID: 160864821
• Molecular Formula: C59H69BBrN7O4
• Molecular Weight: 1030.96 g/mol
• Exact Mass: 1029.47
• IUPAC Name: 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
• SMILES: CC1(C)C=Cc2c(Br)cncc2C1.Cc1cc2c(cc1C#N)c(-c1cncc3c1C=CC(C)(C)N3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2C1CCC(O)CC1
• InChI: InChI=1S/C26H28N4O.C22H29BN2O3.C11H12BrN/c1-16-10-25-21(11-17(16)12-27)23(15-30(25)18-4-6-19(31)7-5-18)22-13-28-14-24-20(22)8-9-26(2,3)29-24;1-14-10-20-18(11-15(14)12-24)19(23-27-21(2,3)22(4,5)28-23)13-25(20)16-6-8-17(26)9-7-16;1-11(2)4-3-9-8(5-11)6-13-7-10(9)12/h8-11,13-15,18-19,29,31H,4-7H2,1-3H3;10-11,13,16-17,26H,6-9H2,1-5H3;3-4,6-7H,5H2,1-2H3
• InChIKey: SKYVEEGPZUEYDI-UHFFFAOYSA-N
• XLogP: 12.61
• TPSA: 154.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.96
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

The IUPAC name of 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile (CID 160864821) is 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile.

What is the SMILES notation for 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

The canonical SMILES for 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile is CC1(C)C=Cc2c(Br)cncc2C1.Cc1cc2c(cc1C#N)c(-c1cncc3c1C=CC(C)(C)N3)cn2C1CCC(O)CC1.Cc1cc2c(cc1C#N)c(B1OC(C)(C)C(C)(C)O1)cn2C1CCC(O)CC1.

What is the InChIKey of 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

The InChIKey is SKYVEEGPZUEYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O.C22H29BN2O3.C11H12BrN/c1-16-10-25-21(11-17(16)12-27)23(15-30(25)18-4-6-19(31)7-5-18)22-13-28-14-24-20(22)8-9-26(2,3)29-24;1-14-10-20-18(11-15(14)12-24)19(23-27-21(2,3)22(4,5)28-23)13-25(20)16-6-8-17(26)9-7-16;1-11(2)4-3-9-8(5-11)6-13-7-10(9)12/h8-11,13-15,18-19,29,31H,4-7H2,1-3H3;10-11,13,16-17,26H,6-9H2,1-5H3;3-4,6-7H,5H2,1-2H3.

What are the key properties of 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile?

4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile has a molecular weight of 1030.96 g/mol, XLogP of 12.61, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-7,7-dimethyl-8H-isoquinoline;3-(2,2-dimethyl-1H-1,7-naphthyridin-5-yl)-1-(4-hydroxycyclohexyl)-6-methylindole-5-carbonitrile;1-(4-hydroxycyclohexyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile is sourced from PubChem (CID 160864821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).