2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol

C22H26N5O+ — CID 147486371

IUPAC2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol
SMILESCc1cccc(C2=NC3C4CCC(CC4)[N+]3=C2c2ccnc(NCCO)c2)n1
InChIInChI=1S/C22H26N5O/c1-14-3-2-4-18(25-14)20-21(16-9-10-23-19(13-16)24-11-12-28)27-17-7-5-15(6-8-17)22(27)26-20/h2-4,9-10,13,15,17,22,28H,5-8,11-12H2,1H3,(H,23,24)/q+1
InChIKeyZJSHKVYYKZHESM-UHFFFAOYSA-N
MW376.48 g/mol
LogP2.39
Rot. Bonds5

About 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol

2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol (PubChem CID 147486371) has the molecular formula C22H26N5O+ and a molecular weight of 376.48 g/mol. Its IUPAC name is 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol
PubChem CID147486371
Molecular FormulaC22H26N5O+
Molecular Weight376.48 g/mol
Exact Mass376.21
IUPAC Name2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol
SMILESCc1cccc(C2=NC3C4CCC(CC4)[N+]3=C2c2ccnc(NCCO)c2)n1
InChIInChI=1S/C22H26N5O/c1-14-3-2-4-18(25-14)20-21(16-9-10-23-19(13-16)24-11-12-28)27-17-7-5-15(6-8-17)22(27)26-20/h2-4,9-10,13,15,17,22,28H,5-8,11-12H2,1H3,(H,23,24)/q+1
InChIKeyZJSHKVYYKZHESM-UHFFFAOYSA-N
XLogP2.39
TPSA73.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol with MolForge

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Launch Full Analysis

Related Compounds

{4-[1-(4-Isobutylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}(tetrahydropyran-4-yl)amine
CID 46899902
1-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-yl]-piperidine-4-carboxylic Acid Piperidin-4-ylamide
CID 46900230
2-[[6-Cyclopropyl-4-[1-(oxetan-3-yl)piperidin-4-yl]-2-pyridinyl]amino]pyridine-4-carbonitrile
CID 117957744
1-Amino-3-(7-(4-(dimethylamino)phenyl)-1,6-naphthyridin-5-ylamino)propan-2-ol
CID 10149940
1-(3-Hydroxypropylamino-3-(2-methylaminopyridin-4-yl)[2,6]-naphthyridine
CID 25020248
2-[3-(2-Cyclohexylaminopyridin-4-yl)[2,6]naphthyridin-1-ylamino]ethanol
CID 25020305
Cyclohexyl-{4-[1-(4-methylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 25020308
2-(4-(3-(Dimethylamino)-6-(pyridin-4-yl)pyrazin-2-yl)piperazin-1-yl)ethanol
CID 46230175
3-(3-Pyridin-4-yl[2,6]naphthyridin-1-ylamino)propan-1-ol
CID 46899547
Cyclohexyl-{4-[1-(4-isobutylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46899899
Cyclohexyl-{4-[1-((cis-3,5-dimethylpiperazin-1-yl)[2,6]naphthyridin-3-yl]pyridin-2-yl}amine
CID 46899903
Cyclohexyl-(6-piperazin-1-yl-4-trifluoromethyl[2,4'']bipyridinyl-2''-yl)amine
CID 46899904

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol (CID 147486371) is 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol is Cc1cccc(C2=NC3C4CCC(CC4)[N+]3=C2c2ccnc(NCCO)c2)n1.
What is the InChIKey of 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol?
The InChIKey is ZJSHKVYYKZHESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N5O/c1-14-3-2-4-18(25-14)20-21(16-9-10-23-19(13-16)24-11-12-28)27-17-7-5-15(6-8-17)22(27)26-20/h2-4,9-10,13,15,17,22,28H,5-8,11-12H2,1H3,(H,23,24)/q+1.
What are the key properties of 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol?
2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol has a molecular weight of 376.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(6-methyl-2-pyridinyl)-5-aza-2-azoniatricyclo[5.2.2.02,6]undeca-2,4-dien-3-yl]-2-pyridinyl]amino]ethanol is sourced from PubChem (CID 147486371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).