8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine

C29H51N3 — CID 126541403

IUPAC8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
SMILESCC1CCC2CC(CC3CCC4CC(CC5CCCC6CCCCN65)CCCN34)CCN12
InChIInChI=1S/C29H51N3/c1-22-10-11-27-20-24(14-17-30(22)27)21-29-13-12-28-19-23(6-5-16-32(28)29)18-26-9-4-8-25-7-2-3-15-31(25)26/h22-29H,2-21H2,1H3
InChIKeySONPHXDDNCDVMI-UHFFFAOYSA-N
MW441.75 g/mol
LogP6.07
Rot. Bonds4

About 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine

8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine (PubChem CID 126541403) has the molecular formula C29H51N3 and a molecular weight of 441.75 g/mol. Its IUPAC name is 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine.

Molecular Properties

Compound Name8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
PubChem CID126541403
Molecular FormulaC29H51N3
Molecular Weight441.75 g/mol
Exact Mass441.41
IUPAC Name8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine
SMILESCC1CCC2CC(CC3CCC4CC(CC5CCCC6CCCCN65)CCCN34)CCN12
InChIInChI=1S/C29H51N3/c1-22-10-11-27-20-24(14-17-30(22)27)21-29-13-12-28-19-23(6-5-16-32(28)29)18-26-9-4-8-25-7-2-3-15-31(25)26/h22-29H,2-21H2,1H3
InChIKeySONPHXDDNCDVMI-UHFFFAOYSA-N
XLogP6.07
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.75
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The IUPAC name of 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine (CID 126541403) is 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine.
What is the SMILES notation for 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The canonical SMILES for 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine is CC1CCC2CC(CC3CCC4CC(CC5CCCC6CCCCN65)CCCN34)CCN12.
What is the InChIKey of 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
The InChIKey is SONPHXDDNCDVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3/c1-22-10-11-27-20-24(14-17-30(22)27)21-29-13-12-28-19-23(6-5-16-32(28)29)18-26-9-4-8-25-7-2-3-15-31(25)26/h22-29H,2-21H2,1H3.
What are the key properties of 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine?
8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine has a molecular weight of 441.75 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-4-ylmethyl)-3-[(3-methyl-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)methyl]-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepine is sourced from PubChem (CID 126541403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).