6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium

C17H25N4+ — CID 177061411

IUPAC6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium
SMILESCN1CC[C@]2(c3cnc4c(c3)n(C)c[n+]4C)CCCCC12
InChIInChI=1S/C17H25N4/c1-19-9-8-17(7-5-4-6-15(17)19)13-10-14-16(18-11-13)21(3)12-20(14)2/h10-12,15H,4-9H2,1-3H3/q+1/t15?,17-/m0/s1
InChIKeyWQKCOHZJJLCOGN-LWKPJOBUSA-N
MW285.42 g/mol
LogP1.91
Rot. Bonds1

About 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium

6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium (PubChem CID 177061411) has the molecular formula C17H25N4+ and a molecular weight of 285.42 g/mol. Its IUPAC name is 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium.

Molecular Properties

Compound Name6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium
PubChem CID177061411
Molecular FormulaC17H25N4+
Molecular Weight285.42 g/mol
Exact Mass285.21
IUPAC Name6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium
SMILESCN1CC[C@]2(c3cnc4c(c3)n(C)c[n+]4C)CCCCC12
InChIInChI=1S/C17H25N4/c1-19-9-8-17(7-5-4-6-15(17)19)13-10-14-16(18-11-13)21(3)12-20(14)2/h10-12,15H,4-9H2,1-3H3/q+1/t15?,17-/m0/s1
InChIKeyWQKCOHZJJLCOGN-LWKPJOBUSA-N
XLogP1.91
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.42
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium with MolForge

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Related Compounds

(3aR,7aR)-3a-(5,6-dimethoxy-3-pyridinyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 177061402
5-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2-methoxypyridin-3-ol
CID 177061500
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
(3aS,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 101424691
(3aR,7aR)-3a-(3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indole
CID 10989483
3-[(3aS,6aS)-1-methyl-2,3,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-3a-yl]phenol
CID 102361150
6-[(3aS,7aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-2,2-difluoro-3-methyl-1,3-benzoxazole
CID 177061504
2-ethanimidoyl-N-methyl-5-(1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl)aniline
CID 177061440
[1-(1-methylpiperidin-2-yl)cyclohexyl]methanamine
CID 153195636
1-(1-methylpiperidin-2-yl)cyclohexan-1-ol
CID 15758094
(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-3,4-diol;hydrochloride
CID 6916339
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium?
The IUPAC name of 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium (CID 177061411) is 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium.
What is the SMILES notation for 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium?
The canonical SMILES for 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium is CN1CC[C@]2(c3cnc4c(c3)n(C)c[n+]4C)CCCCC12.
What is the InChIKey of 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium?
The InChIKey is WQKCOHZJJLCOGN-LWKPJOBUSA-N. The full InChI is InChI=1S/C17H25N4/c1-19-9-8-17(7-5-4-6-15(17)19)13-10-14-16(18-11-13)21(3)12-20(14)2/h10-12,15H,4-9H2,1-3H3/q+1/t15?,17-/m0/s1.
What are the key properties of 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium?
6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium has a molecular weight of 285.42 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]-1,3-dimethylimidazo[4,5-b]pyridin-3-ium is sourced from PubChem (CID 177061411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).