5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine

C26H41N3O — CID 162794568

About 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine

5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine (PubChem CID 162794568) has the molecular formula C26H41N3O and a molecular weight of 411.63 g/mol. Its IUPAC name is 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine
• PubChem CID: 162794568
• Molecular Formula: C26H41N3O
• Molecular Weight: 411.63 g/mol
• Exact Mass: 411.32
• IUPAC Name: 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine
• SMILES: CC1(C2CCCCC2)OC2(C3CCCC(Cc4ccc(N)nc4)C3)CCC1C(N)C2
• InChI: InChI=1S/C26H41N3O/c1-25(20-7-3-2-4-8-20)22-12-13-26(30-25,16-23(22)27)21-9-5-6-18(15-21)14-19-10-11-24(28)29-17-19/h10-11,17-18,20-23H,2-9,12-16,27H2,1H3,(H2,28,29)
• InChIKey: GUPREHWSCHTEKF-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 74.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.63
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine?

The IUPAC name of 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine (CID 162794568) is 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine.

What is the SMILES notation for 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine?

The canonical SMILES for 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine is CC1(C2CCCCC2)OC2(C3CCCC(Cc4ccc(N)nc4)C3)CCC1C(N)C2.

What is the InChIKey of 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine?

The InChIKey is GUPREHWSCHTEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O/c1-25(20-7-3-2-4-8-20)22-12-13-26(30-25,16-23(22)27)21-9-5-6-18(15-21)14-19-10-11-24(28)29-17-19/h10-11,17-18,20-23H,2-9,12-16,27H2,1H3,(H2,28,29).

What are the key properties of 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine?

5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine has a molecular weight of 411.63 g/mol, XLogP of 5.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(5-amino-3-cyclohexyl-3-methyl-2-oxabicyclo[2.2.2]octan-1-yl)cyclohexyl]methyl]pyridin-2-amine is sourced from PubChem (CID 162794568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).