[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

C13H24N4 — CID 176569816

IUPAC[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
SMILESNCC1C=C(C2CNC3NCCCC32)CNC1
InChIInChI=1S/C13H24N4/c14-5-9-4-10(7-15-6-9)12-8-17-13-11(12)2-1-3-16-13/h4,9,11-13,15-17H,1-3,5-8,14H2
InChIKeyNKESXWUOPDIARQ-UHFFFAOYSA-N
MW236.36 g/mol
LogP-0.36
Rot. Bonds2

About [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

[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 (PubChem CID 176569816) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID176569816
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name[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
SMILESNCC1C=C(C2CNC3NCCCC32)CNC1
InChIInChI=1S/C13H24N4/c14-5-9-4-10(7-15-6-9)12-8-17-13-11(12)2-1-3-16-13/h4,9,11-13,15-17H,1-3,5-8,14H2
InChIKeyNKESXWUOPDIARQ-UHFFFAOYSA-N
XLogP-0.36
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine
CID 163646793
Octahydro-1h-imidazo[2,1-j]quinoline
CID 166611130
5-[(E)-4-ethenyl-5-methyloct-2-en-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
CID 89098721
4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine
CID 139617172
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
4-[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]cyclohexan-1-amine
CID 176569261
5-chloro-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 176569555
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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NCC1C=C(C2CNC3NCCCC32)CNC1.
What is the InChIKey of [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?
The InChIKey is NKESXWUOPDIARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c14-5-9-4-10(7-15-6-9)12-8-17-13-11(12)2-1-3-16-13/h4,9,11-13,15-17H,1-3,5-8,14H2.
What are the key properties of [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?
[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 has a molecular weight of 236.36 g/mol, XLogP of -0.36, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 176569816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).