[piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol

C21H23N5O4 — CID 156844609

IUPAC[piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol
SMILESOC(O)(O)N(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CCNCC1
InChIInChI=1S/C21H23N5O4/c27-21(28,29)26(15-6-9-22-10-7-15)19-5-4-18-17-3-2-16(25-11-1-8-23-25)12-14(17)13-30-20(18)24-19/h1-5,8,11-12,15,22,27-29H,6-7,9-10,13H2
InChIKeyIYDLQUKTDQIKEY-UHFFFAOYSA-N
MW409.45 g/mol
LogP0.97
Rot. Bonds4

About [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol

[piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol (PubChem CID 156844609) has the molecular formula C21H23N5O4 and a molecular weight of 409.45 g/mol. Its IUPAC name is [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol.

Molecular Properties

Compound Name[piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol
PubChem CID156844609
Molecular FormulaC21H23N5O4
Molecular Weight409.45 g/mol
Exact Mass409.18
IUPAC Name[piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol
SMILESOC(O)(O)N(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CCNCC1
InChIInChI=1S/C21H23N5O4/c27-21(28,29)26(15-6-9-22-10-7-15)19-5-4-18-17-3-2-16(25-11-1-8-23-25)12-14(17)13-30-20(18)24-19/h1-5,8,11-12,15,22,27-29H,6-7,9-10,13H2
InChIKeyIYDLQUKTDQIKEY-UHFFFAOYSA-N
XLogP0.97
TPSA115.90 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol?
The IUPAC name of [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol (CID 156844609) is [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol.
What is the SMILES notation for [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol?
The canonical SMILES for [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol is OC(O)(O)N(c1ccc2c(n1)OCc1cc(-n3cccn3)ccc1-2)C1CCNCC1.
What is the InChIKey of [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol?
The InChIKey is IYDLQUKTDQIKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4/c27-21(28,29)26(15-6-9-22-10-7-15)19-5-4-18-17-3-2-16(25-11-1-8-23-25)12-14(17)13-30-20(18)24-19/h1-5,8,11-12,15,22,27-29H,6-7,9-10,13H2.
What are the key properties of [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol?
[piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol has a molecular weight of 409.45 g/mol, XLogP of 0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [piperidin-4-yl-(8-pyrazol-1-yl-6H-isochromeno[3,4-b]pyridin-3-yl)amino]methanetriol is sourced from PubChem (CID 156844609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).