5-chloro-3-[(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

C13H22ClN3 — CID 176569734

IUPAC5-chloro-3-[(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
SMILESC[C@H]1C=C(C2CNC3NCC(Cl)CC32)CNC1
InChIInChI=1S/C13H22ClN3/c1-8-2-9(5-15-4-8)12-7-17-13-11(12)3-10(14)6-16-13/h2,8,10-13,15-17H,3-7H2,1H3/t8-,10?,11?,12?,13?/m0/s1
InChIKeyCAWSPRUTPWJJTK-NUYJIOEOSA-N
MW255.79 g/mol
LogP0.91
Rot. Bonds1

About 5-chloro-3-[(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

5-chloro-3-[(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 (PubChem CID 176569734) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 5-chloro-3-[(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.

Molecular Properties

Compound Name5-chloro-3-[(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
PubChem CID176569734
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name5-chloro-3-[(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
SMILESC[C@H]1C=C(C2CNC3NCC(Cl)CC32)CNC1
InChIInChI=1S/C13H22ClN3/c1-8-2-9(5-15-4-8)12-7-17-13-11(12)3-10(14)6-16-13/h2,8,10-13,15-17H,3-7H2,1H3/t8-,10?,11?,12?,13?/m0/s1
InChIKeyCAWSPRUTPWJJTK-NUYJIOEOSA-N
XLogP0.91
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[(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?
The IUPAC name of 5-chloro-3-[(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 176569734) is 5-chloro-3-[(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.
What is the SMILES notation for 5-chloro-3-[(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?
The canonical SMILES for 5-chloro-3-[(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 is C[C@H]1C=C(C2CNC3NCC(Cl)CC32)CNC1.
What is the InChIKey of 5-chloro-3-[(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?
The InChIKey is CAWSPRUTPWJJTK-NUYJIOEOSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-8-2-9(5-15-4-8)12-7-17-13-11(12)3-10(14)6-16-13/h2,8,10-13,15-17H,3-7H2,1H3/t8-,10?,11?,12?,13?/m0/s1.
What are the key properties of 5-chloro-3-[(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?
5-chloro-3-[(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 has a molecular weight of 255.79 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[(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 is sourced from PubChem (CID 176569734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).