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

C12H21N3 — CID 176569340

IUPAC5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine
SMILESC1=C(C2CCC3NCCC3N2)CNCC1
InChIInChI=1S/C12H21N3/c1-2-9(8-13-6-1)10-3-4-11-12(15-10)5-7-14-11/h2,10-15H,1,3-8H2
InChIKeyIGQZYNWUVCUWRY-UHFFFAOYSA-N
MW207.32 g/mol
LogP0.39
Rot. Bonds1

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

5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine (PubChem CID 176569340) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine
PubChem CID176569340
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine
SMILESC1=C(C2CCC3NCCC3N2)CNCC1
InChIInChI=1S/C12H21N3/c1-2-9(8-13-6-1)10-3-4-11-12(15-10)5-7-14-11/h2,10-15H,1,3-8H2
InChIKeyIGQZYNWUVCUWRY-UHFFFAOYSA-N
XLogP0.39
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

N-(cyclohexen-1-ylmethyl)-1-pyrrolidin-2-ylmethanamine
CID 11970593
N'-(2,3,4,7-tetrahydro-1H-inden-1-yl)ethane-1,2-diamine
CID 57169851
7-Pentyl-3,9-diazabicyclo[3.3.1]non-6-ene
CID 67428632
2-(Cyclohexen-1-yl)-1-pyrrolidin-2-ylethanamine
CID 67935261
2,3,3a,4,4a,5,6,7-octahydro-1H-pyrrolo[3,4-b]quinoline
CID 70529459
(1S,7R,14R)-2,13-diazatetracyclo[6.6.1.02,7.09,14]pentadec-8-ene
CID 71047571
(3S)-1-(Cyclohex-1-en-1-ylmethyl)pyrrolidin-3-amine
CID 86678247
1-(Cyclohexen-1-ylmethyl)pyrrolidin-3-amine
CID 126972073
6-(Cyclohexa-1,5-dien-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 144649808
1'-Methylspiro[1,2,3a,4,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine-3,5'-cycloheptene]
CID 156796102
(1S,2S,5R)-2-[(E)-but-2-en-2-yl]-3,8-diazabicyclo[3.2.1]octane
CID 170360869
6-(Cyclohexen-1-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 175288420

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine?
The IUPAC name of 5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine (CID 176569340) is 5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine?
The canonical SMILES for 5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine is C1=C(C2CCC3NCCC3N2)CNCC1.
What is the InChIKey of 5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine?
The InChIKey is IGQZYNWUVCUWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-2-9(8-13-6-1)10-3-4-11-12(15-10)5-7-14-11/h2,10-15H,1,3-8H2.
What are the key properties of 5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine?
5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine has a molecular weight of 207.32 g/mol, XLogP of 0.39, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 176569340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).