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

C29H51N3 — CID 135254952

IUPAC1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCC1CCC2CC(CC3CCCC4C(CC5CCCC6CCCN65)CCCN34)CCCN12
InChIInChI=1S/C29H51N3/c1-22-14-15-28-20-23(7-4-16-30(22)28)19-26-11-3-13-29-24(8-5-18-32(26)29)21-27-10-2-9-25-12-6-17-31(25)27/h22-29H,2-21H2,1H3
InChIKeyMFMABEVYUOJALR-UHFFFAOYSA-N
MW441.75 g/mol
LogP6.07
Rot. Bonds4

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

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (PubChem CID 135254952) has the molecular formula C29H51N3 and a molecular weight of 441.75 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
PubChem CID135254952
Molecular FormulaC29H51N3
Molecular Weight441.75 g/mol
Exact Mass441.41
IUPAC Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
SMILESCC1CCC2CC(CC3CCCC4C(CC5CCCC6CCCN65)CCCN34)CCCN12
InChIInChI=1S/C29H51N3/c1-22-14-15-28-20-23(7-4-16-30(22)28)19-26-11-3-13-29-24(8-5-18-32(26)29)21-27-10-2-9-25-12-6-17-31(25)27/h22-29H,2-21H2,1H3
InChIKeyMFMABEVYUOJALR-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 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine (CID 135254952) is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is CC1CCC2CC(CC3CCCC4C(CC5CCCC6CCCN65)CCCN34)CCCN12.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
The InChIKey is MFMABEVYUOJALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H51N3/c1-22-14-15-28-20-23(7-4-16-30(22)28)19-26-11-3-13-29-24(8-5-18-32(26)29)21-27-10-2-9-25-12-6-17-31(25)27/h22-29H,2-21H2,1H3.
What are the key properties of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine?
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine 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 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-5-ylmethyl)-6-[(3-methyl-2,3,5,6,7,8,9,9a-octahydro-1H-pyrrolo[1,2-a]azepin-8-yl)methyl]-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine is sourced from PubChem (CID 135254952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).