6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine

C29H51N3 — CID 134197378

About 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine

6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine (PubChem CID 134197378) has the molecular formula C29H51N3 and a molecular weight of 441.75 g/mol. Its IUPAC name is 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine.

Molecular Properties

• Compound Name: 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
• PubChem CID: 134197378
• Molecular Formula: C29H51N3
• Molecular Weight: 441.75 g/mol
• Exact Mass: 441.41
• IUPAC Name: 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine
• SMILES: CC1CCCN2C(CC3CCC4CCC(CC5CCCN6CCCC56)N4C3)CCCCC12
• InChI: InChI=1S/C29H51N3/c1-22-7-4-18-31-26(9-2-3-10-28(22)31)19-23-12-13-25-14-15-27(32(25)21-23)20-24-8-5-16-30-17-6-11-29(24)30/h22-29H,2-21H2,1H3
• InChIKey: UICDNRWRCJWPOM-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.75
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?

The IUPAC name of 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine (CID 134197378) is 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine.

What is the SMILES notation for 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?

The canonical SMILES for 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine is CC1CCCN2C(CC3CCC4CCC(CC5CCCN6CCCC56)N4C3)CCCCC12.

What is the InChIKey of 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?

The InChIKey is UICDNRWRCJWPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3/c1-22-7-4-18-31-26(9-2-3-10-28(22)31)19-23-12-13-25-14-15-27(32(25)21-23)20-24-8-5-16-30-17-6-11-29(24)30/h22-29H,2-21H2,1H3.

What are the key properties of 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine?

6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine has a molecular weight of 441.75 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-8-ylmethyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl]methyl]-1-methyl-1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepine is sourced from PubChem (CID 134197378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).