3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one

C22H27N4O3+ — CID 59561506

IUPAC3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
SMILESCC1=C(O)/C(=N/c2c(OCC[N+]3(C)CCCCC3)nn3ccccc23)C=CC1=O
InChIInChI=1S/C22H26N4O3/c1-16-19(27)10-9-17(21(16)28)23-20-18-8-4-5-11-25(18)24-22(20)29-15-14-26(2)12-6-3-7-13-26/h4-5,8-11H,3,6-7,12-15H2,1-2H3/p+1/b23-17+
InChIKeyQILIFTRVNSZRTQ-HAVVHWLPSA-O
MW395.48 g/mol
LogP3.39
Rot. Bonds5

About 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one

3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one (PubChem CID 59561506) has the molecular formula C22H27N4O3+ and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
PubChem CID59561506
Molecular FormulaC22H27N4O3+
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC Name3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one
SMILESCC1=C(O)/C(=N/c2c(OCC[N+]3(C)CCCCC3)nn3ccccc23)C=CC1=O
InChIInChI=1S/C22H26N4O3/c1-16-19(27)10-9-17(21(16)28)23-20-18-8-4-5-11-25(18)24-22(20)29-15-14-26(2)12-6-3-7-13-26/h4-5,8-11H,3,6-7,12-15H2,1-2H3/p+1/b23-17+
InChIKeyQILIFTRVNSZRTQ-HAVVHWLPSA-O
XLogP3.39
TPSA76.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
The IUPAC name of 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one (CID 59561506) is 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one is CC1=C(O)/C(=N/c2c(OCC[N+]3(C)CCCCC3)nn3ccccc23)C=CC1=O.
What is the InChIKey of 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
The InChIKey is QILIFTRVNSZRTQ-HAVVHWLPSA-O. The full InChI is InChI=1S/C22H26N4O3/c1-16-19(27)10-9-17(21(16)28)23-20-18-8-4-5-11-25(18)24-22(20)29-15-14-26(2)12-6-3-7-13-26/h4-5,8-11H,3,6-7,12-15H2,1-2H3/p+1/b23-17+.
What are the key properties of 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one?
3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one has a molecular weight of 395.48 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-4-[2-[2-(1-methylpiperidin-1-ium-1-yl)ethoxy]pyrazolo[1,5-a]pyridin-3-yl]iminocyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59561506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).