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

C13H23N3 — CID 176569581

IUPAC3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESC[C@H]1C=C(C2NNC3CCCCC32)CNC1
InChIInChI=1S/C13H23N3/c1-9-6-10(8-14-7-9)13-11-4-2-3-5-12(11)15-16-13/h6,9,11-16H,2-5,7-8H2,1H3/t9-,11?,12?,13?/m0/s1
InChIKeyPJIIMWREJCHNAO-KODGCSJUSA-N
MW221.35 g/mol
LogP1.19
Rot. Bonds1

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

3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (PubChem CID 176569581) has the molecular formula C13H23N3 and a molecular weight of 221.35 g/mol. Its IUPAC name is 3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.

Molecular Properties

Compound Name3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
PubChem CID176569581
Molecular FormulaC13H23N3
Molecular Weight221.35 g/mol
Exact Mass221.19
IUPAC Name3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
SMILESC[C@H]1C=C(C2NNC3CCCCC32)CNC1
InChIInChI=1S/C13H23N3/c1-9-6-10(8-14-7-9)13-11-4-2-3-5-12(11)15-16-13/h6,9,11-16H,2-5,7-8H2,1H3/t9-,11?,12?,13?/m0/s1
InChIKeyPJIIMWREJCHNAO-KODGCSJUSA-N
XLogP1.19
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 ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-difluoro-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 176569428
1-methyl-7-methylidene-3,3a,4,5,6,7a-hexahydro-2H-indazole
CID 90846587
1,3-dimethyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazole
CID 91137495
1-methyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazole
CID 91281214
1-ethyl-5-methylidene-3,3a,4,6,7,7a-hexahydro-2H-indazole
CID 91361943
10-Pentyl-5,6-diazatricyclo[7.3.0.02,6]dodec-1(12)-ene
CID 143720884
1,3-dimethyl-4-methylidene-3,3a,5,6,7,7a-hexahydro-2H-indazole
CID 146293917
(2S,7aR)-N-methyl-7-methylidene-2-propan-2-yl-3,3a,4,5,6,7a-hexahydro-2H-indol-1-amine
CID 167226535
7-[(2R)-azetidin-2-yl]-3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 176569201
3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,3a,4,5,6,7-octahydropyrazolo[1,5-a]pyridine
CID 176569229
3-[(3R)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-1,2,3,3a,6,7-hexahydropyrazolo[1,5-a]pyridine
CID 176569570
3-(1,2,3,6-tetrahydropyridin-5-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 176569703

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The IUPAC name of 3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole (CID 176569581) is 3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole.
What is the SMILES notation for 3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The canonical SMILES for 3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is C[C@H]1C=C(C2NNC3CCCCC32)CNC1.
What is the InChIKey of 3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
The InChIKey is PJIIMWREJCHNAO-KODGCSJUSA-N. The full InChI is InChI=1S/C13H23N3/c1-9-6-10(8-14-7-9)13-11-4-2-3-5-12(11)15-16-13/h6,9,11-16H,2-5,7-8H2,1H3/t9-,11?,12?,13?/m0/s1.
What are the key properties of 3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole?
3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole has a molecular weight of 221.35 g/mol, XLogP of 1.19, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-methyl-1,2,3,6-tetrahydropyridin-5-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole is sourced from PubChem (CID 176569581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).