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

C13H23N3 — CID 176569831

IUPAC3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
SMILESC[C@H]1CC(C2CNC3NCCCC32)=CCN1
InChIInChI=1S/C13H23N3/c1-9-7-10(4-6-14-9)12-8-16-13-11(12)3-2-5-15-13/h4,9,11-16H,2-3,5-8H2,1H3/t9-,11?,12?,13?/m0/s1
InChIKeyHHALZZRRDVSBEP-KODGCSJUSA-N
MW221.35 g/mol
LogP0.84
Rot. Bonds1

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

3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine (PubChem CID 176569831) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
PubChem CID176569831
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine
SMILESC[C@H]1CC(C2CNC3NCCCC32)=CCN1
InChIInChI=1S/C13H23N3/c1-9-7-10(4-6-14-9)12-8-16-13-11(12)3-2-5-15-13/h4,9,11-16H,2-3,5-8H2,1H3/t9-,11?,12?,13?/m0/s1
InChIKeyHHALZZRRDVSBEP-KODGCSJUSA-N
XLogP0.84
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.35
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

2-Fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 118448242
6-[6-(4-Fluoro-3-methylcyclohexyl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 123991766
(6S)-2-fluoro-6-[6-(4-fluoro-5-methylcyclohex-2-en-1-yl)-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine
CID 139453699
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
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
2-(2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)but-3-en-1-amine
CID 89270691
2,4a,4b,5,6,7,8,8a,9,9a-decahydro-1H-pyrido[2,3-b]indole
CID 132001469
4-N,4-N',6,7-tetramethyl-1,2,3,3a,7,7a-hexahydroisoindole-4,4-diamine
CID 139617172
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
2-[1-(1,5-Dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine
CID 155264188
(4R)-4-[[(1R)-4-propan-2-ylcyclohex-3-en-1-yl]methyl]-1,3-diazinane
CID 163445315
(4E)-4-ethylidene-3-(pyrrolidin-2-ylmethyl)piperidine
CID 166713414

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine (CID 176569831) is 3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine is C[C@H]1CC(C2CNC3NCCCC32)=CCN1.
What is the InChIKey of 3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is HHALZZRRDVSBEP-KODGCSJUSA-N. The full InChI is InChI=1S/C13H23N3/c1-9-7-10(4-6-14-9)12-8-16-13-11(12)3-2-5-15-13/h4,9,11-16H,2-3,5-8H2,1H3/t9-,11?,12?,13?/m0/s1.
What are the key properties of 3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine?
3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 221.35 g/mol, XLogP of 0.84, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-methyl-1,2,3,6-tetrahydropyridin-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 176569831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).