6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

C25H27BrN4O3 — CID 156723912

About 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile

6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (PubChem CID 156723912) has the molecular formula C25H27BrN4O3 and a molecular weight of 511.42 g/mol. Its IUPAC name is 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• PubChem CID: 156723912
• Molecular Formula: C25H27BrN4O3
• Molecular Weight: 511.42 g/mol
• Exact Mass: 510.13
• IUPAC Name: 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile
• SMILES: COc1ccc(Br)c(C2(OCC(=O)N3CC4CC(C)C(C3)N4c3ccc(C#N)cn3)CC2)c1
• InChI: InChI=1S/C25H27BrN4O3/c1-16-9-18-13-29(14-22(16)30(18)23-6-3-17(11-27)12-28-23)24(31)15-33-25(7-8-25)20-10-19(32-2)4-5-21(20)26/h3-6,10,12,16,18,22H,7-9,13-15H2,1-2H3
• InChIKey: UQMXDDODHXUNDT-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 78.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.42
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The IUPAC name of 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile (CID 156723912) is 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is COc1ccc(Br)c(C2(OCC(=O)N3CC4CC(C)C(C3)N4c3ccc(C#N)cn3)CC2)c1.

What is the InChIKey of 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

The InChIKey is UQMXDDODHXUNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O3/c1-16-9-18-13-29(14-22(16)30(18)23-6-3-17(11-27)12-28-23)24(31)15-33-25(7-8-25)20-10-19(32-2)4-5-21(20)26/h3-6,10,12,16,18,22H,7-9,13-15H2,1-2H3.

What are the key properties of 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile?

6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile has a molecular weight of 511.42 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[1-(2-bromo-5-methoxyphenyl)cyclopropyl]oxyacetyl]-6-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 156723912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).