N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine

C13H22N4 — CID 176569655

IUPACN-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine
SMILESC=NC1C=C(C2CNC3NCCCC32)CNC1
InChIInChI=1S/C13H22N4/c1-14-10-5-9(6-15-7-10)12-8-17-13-11(12)3-2-4-16-13/h5,10-13,15-17H,1-4,6-8H2
InChIKeyQNLNYYXCOSJBAU-UHFFFAOYSA-N
MW234.35 g/mol
LogP0.13
Rot. Bonds2

About N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine

N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine (PubChem CID 176569655) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine.

Molecular Properties

Compound NameN-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine
PubChem CID176569655
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC NameN-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine
SMILESC=NC1C=C(C2CNC3NCCCC32)CNC1
InChIInChI=1S/C13H22N4/c1-14-10-5-9(6-15-7-10)12-8-17-13-11(12)3-2-4-16-13/h5,10-13,15-17H,1-4,6-8H2
InChIKeyQNLNYYXCOSJBAU-UHFFFAOYSA-N
XLogP0.13
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine with MolForge

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Related Compounds

Octahydro-1h-imidazo[2,1-j]quinoline
CID 166611130
7-cyclohept-3-en-1-yl-N-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-imidazo[4,5-b]pyridin-2-amine
CID 141881231
6-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569091
3-[(3R)-3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569151
6-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569165
5-methyl-3-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569225
5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569251
5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-amine
CID 176569664
2-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569718
3-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569801
3-(3-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 176569806
[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanamine
CID 176569816

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine?
The IUPAC name of N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine (CID 176569655) is N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine.
What is the SMILES notation for N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine?
The canonical SMILES for N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine is C=NC1C=C(C2CNC3NCCCC32)CNC1.
What is the InChIKey of N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine?
The InChIKey is QNLNYYXCOSJBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-14-10-5-9(6-15-7-10)12-8-17-13-11(12)3-2-4-16-13/h5,10-13,15-17H,1-4,6-8H2.
What are the key properties of N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine?
N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine has a molecular weight of 234.35 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-yl]methanimine is sourced from PubChem (CID 176569655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).