7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one

C23H24N4O2 — CID 86908994

IUPAC7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2c(CN3CCC(c4nnc5ccccn45)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H24N4O2/c1-2-16-6-7-19-18(14-22(28)29-20(19)13-16)15-26-11-8-17(9-12-26)23-25-24-21-5-3-4-10-27(21)23/h3-7,10,13-14,17H,2,8-9,11-12,15H2,1H3
InChIKeyPCOBGMFYDWXMLQ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.78
Rot. Bonds4

About 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one

7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one (PubChem CID 86908994) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one
PubChem CID86908994
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one
SMILESCCc1ccc2c(CN3CCC(c4nnc5ccccn45)CC3)cc(=O)oc2c1
InChIInChI=1S/C23H24N4O2/c1-2-16-6-7-19-18(14-22(28)29-20(19)13-16)15-26-11-8-17(9-12-26)23-25-24-21-5-3-4-10-27(21)23/h3-7,10,13-14,17H,2,8-9,11-12,15H2,1H3
InChIKeyPCOBGMFYDWXMLQ-UHFFFAOYSA-N
XLogP3.78
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one (CID 86908994) is 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one is CCc1ccc2c(CN3CCC(c4nnc5ccccn45)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one?
The InChIKey is PCOBGMFYDWXMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-2-16-6-7-19-18(14-22(28)29-20(19)13-16)15-26-11-8-17(9-12-26)23-25-24-21-5-3-4-10-27(21)23/h3-7,10,13-14,17H,2,8-9,11-12,15H2,1H3.
What are the key properties of 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one?
7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one has a molecular weight of 388.47 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 86908994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).