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

C12H22N4 — CID 176569664

IUPAC5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-amine
SMILESNC1C=C(C2CNC3NCCCC32)CNC1
InChIInChI=1S/C12H22N4/c13-9-4-8(5-14-6-9)11-7-16-12-10(11)2-1-3-15-12/h4,9-12,14-16H,1-3,5-7,13H2
InChIKeyLDQCJUGPJREJPC-UHFFFAOYSA-N
MW222.34 g/mol
LogP-0.61
Rot. Bonds1

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-amine

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 (PubChem CID 176569664) has the molecular formula C12H22N4 and a molecular weight of 222.34 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-amine.

Molecular Properties

Compound Name5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-amine
PubChem CID176569664
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name5-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,3,6-tetrahydropyridin-3-amine
SMILESNC1C=C(C2CNC3NCCCC32)CNC1
InChIInChI=1S/C12H22N4/c13-9-4-8(5-14-6-9)11-7-16-12-10(11)2-1-3-15-12/h4,9-12,14-16H,1-3,5-7,13H2
InChIKeyLDQCJUGPJREJPC-UHFFFAOYSA-N
XLogP-0.61
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 5-0.61
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-amine 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
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-(Cyclohexen-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 175288420
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
1-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridine
CID 176569291
1-(1,2,3,6-Tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridine
CID 176569355

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-amine?
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-amine (CID 176569664) 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-amine.
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-amine?
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-amine is NC1C=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-amine?
The InChIKey is LDQCJUGPJREJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c13-9-4-8(5-14-6-9)11-7-16-12-10(11)2-1-3-15-12/h4,9-12,14-16H,1-3,5-7,13H2.
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-amine?
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 has a molecular weight of 222.34 g/mol, XLogP of -0.61, 1 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-amine is sourced from PubChem (CID 176569664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).