2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol

C23H31N6O3+ — CID 57467854

IUPAC2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
SMILES[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCC[N+]2(C)CCCCC2)nn2ccccc12
InChIInChI=1S/C23H31N6O3/c1-29(9-5-2-6-10-29)11-13-32-23-22(20-7-3-4-8-28(20)27-23)26-19-16-21(31-14-12-30)18(25)15-17(19)24/h3-4,7-8,15-16,24,30H,2,5-6,9-14,25H2,1H3/q+1/b24-17+,26-19+
InChIKeySYGFUYTXBGBVPM-OTYWJGQRSA-N
MW439.54 g/mol
LogP2.18
Rot. Bonds8

About 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol

2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol (PubChem CID 57467854) has the molecular formula C23H31N6O3+ and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol.

Molecular Properties

Compound Name2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
PubChem CID57467854
Molecular FormulaC23H31N6O3+
Molecular Weight439.54 g/mol
Exact Mass439.25
IUPAC Name2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol
SMILES[H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCC[N+]2(C)CCCCC2)nn2ccccc12
InChIInChI=1S/C23H31N6O3/c1-29(9-5-2-6-10-29)11-13-32-23-22(20-7-3-4-8-28(20)27-23)26-19-16-21(31-14-12-30)18(25)15-17(19)24/h3-4,7-8,15-16,24,30H,2,5-6,9-14,25H2,1H3/q+1/b24-17+,26-19+
InChIKeySYGFUYTXBGBVPM-OTYWJGQRSA-N
XLogP2.18
TPSA118.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 25072633
(NE)-N-[[5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridin-3-yl]methylidene]hydroxylamine
CID 25093832
2-[[4-[2-(2-Fluoroethoxy)phenyl]piperazin-1-yl]methyl]pyrazolo[1,5-a]pyridine
CID 24824062
5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine-2-carbonitrile
CID 137651073
(NE)-N-[[5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridin-2-yl]methylidene]hydroxylamine
CID 137657115
[5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridin-2-yl]methanol
CID 137659303
5-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butoxy]pyrazolo[1,5-a]pyridine
CID 24936042
2-((3-Aminopyrazolo(1,5-a)pyridin-2-yl)oxy)ethanol hydrochloride (1:1)
CID 66922788
2-((4-(2-methoxyphenyl)piperazin-1-yl)methyl)H-pyrazolo[1,5-a]pyridine
CID 45273045
5-[4-[3-[4-(2-Methoxyphenyl)piperazin-1-yl]propyl]triazol-1-yl]pyrazolo[1,5-a]pyridine
CID 122189387
2-((3-Nitropyrazolo(1,5-a)pyridin-2-yl)oxy)ethanol
CID 57981288
2-(Pyridin-2-ylmethoxy)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71813483

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
The IUPAC name of 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol (CID 57467854) is 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol.
What is the SMILES notation for 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
The canonical SMILES for 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol is [H]/N=C1\C=C(N)C(OCCO)=C\C1=N/c1c(OCC[N+]2(C)CCCCC2)nn2ccccc12.
What is the InChIKey of 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
The InChIKey is SYGFUYTXBGBVPM-OTYWJGQRSA-N. The full InChI is InChI=1S/C23H31N6O3/c1-29(9-5-2-6-10-29)11-13-32-23-22(20-7-3-4-8-28(20)27-23)26-19-16-21(31-14-12-30)18(25)15-17(19)24/h3-4,7-8,15-16,24,30H,2,5-6,9-14,25H2,1H3/q+1/b24-17+,26-19+.
What are the key properties of 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol?
2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol has a molecular weight of 439.54 g/mol, XLogP of 2.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-imino-3-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-1,5-dien-1-yl]oxyethanol is sourced from PubChem (CID 57467854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).